4KIW

Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]

External Resource: Annotation

Domain Annotation: SCOP/SCOPe Classification
Domain Annotation: SCOP2 Classification
Domain Annotation: ECOD Classification
Domain Annotation: CATH
Protein Family Annotation
Gene Ontology: Gene Product Annotation
InterPro: Protein Family Classification

Domain Annotation: SCOP/SCOPe Classification SCOP-e Database Homepage

Chains	Domain Info	Class	Fold	Superfamily	Family	Domain	Species	Provenance Source (Version)
A	d4kiwa_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
B	d4kiwb_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
C	d4kiwc_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
D	d4kiwd_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
E	d4kiwe_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
F	d4kiwf_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
G	d4kiwg_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
H	d4kiwh_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
I	d4kiwi_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
J	d4kiwj_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
K	d4kiwk_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
L	d4kiwl_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
M	d4kiwm_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
N	d4kiwn_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
O	d4kiwo_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
P	d4kiwp_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
Q	d4kiwq_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
R	d4kiwr_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
S	d4kiws_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
T	d4kiwt_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
U	d4kiwu_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
V	d4kiwv_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
W	d4kiww_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)
X	d4kiwx_	Alpha and beta proteins (a/b)	Flavodoxin-like	Type II 3-dehydroquinate dehydratase	Type II 3-dehydroquinate dehydratase	automated matches	(Mycobacterium tuberculosis ) [TaxId: 1773 ],	SCOPe (2.08)

Domain Annotation: SCOP2 Classification SCOP2 Database Homepage

Chains	Type	Family Name	Domain Identifier	Family Identifier	Provenance Source (Version)
A	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
B	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
C	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
D	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
E	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
F	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
G	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
H	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
I	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
J	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
K	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
L	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
M	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
N	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
O	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
P	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
Q	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
R	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
S	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
T	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
U	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
V	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
W	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)
X	SCOP2B Superfamily	Type II 3-dehydroquinate dehydratase	8035770	3001380	SCOP2B (2022-06-29)

Domain Annotation: ECOD Classification ECOD Database Homepage

Chains	Family Name	Domain Identifier	Architecture	Possible Homology	Homology	Topology	Family	Provenance Source (Version)
A	DHquinase_II	e4kiwA1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
B	DHquinase_II	e4kiwB1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
C	DHquinase_II	e4kiwC1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
D	DHquinase_II	e4kiwD1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
E	DHquinase_II	e4kiwE1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
F	DHquinase_II	e4kiwF1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
G	DHquinase_II	e4kiwG1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
H	DHquinase_II	e4kiwH1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
I	DHquinase_II	e4kiwI1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
J	DHquinase_II	e4kiwJ1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
K	DHquinase_II	e4kiwK1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
L	DHquinase_II	e4kiwL1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
M	DHquinase_II	e4kiwM1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
N	DHquinase_II	e4kiwN1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
O	DHquinase_II	e4kiwO1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
P	DHquinase_II	e4kiwP1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
Q	DHquinase_II	e4kiwQ1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
R	DHquinase_II	e4kiwR1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
S	DHquinase_II	e4kiwS1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
T	DHquinase_II	e4kiwT1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
U	DHquinase_II	e4kiwU1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
V	DHquinase_II	e4kiwV1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
W	DHquinase_II	e4kiwW1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)
X	DHquinase_II	e4kiwX1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: DHquinase_II	ECOD (1.6)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
A	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
B	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
C	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
D	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
E	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
F	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
G	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
H	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
I	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
J	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
K	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
L	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
M	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
N	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
O	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
P	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
Q	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
R	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
S	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
T	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
U	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
V	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
W	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)
X	3.40.50.9100	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	Dehydroquinase, class II	CATH (4.3.0)

Protein Family Annotation Pfam Database Homepage

Chains	Accession	Name	Description	Comments	Source
A, B, C, D, E A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X	PF01220	Dehydroquinase class II (DHquinase_II)	Dehydroquinase class II	-	Domain

Gene Ontology: Gene Product Annotation Gene Ontology Database Homepage

Chains	Polymer	Molecular Function	Biological Process	Cellular Component
A, B, C, D, E A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X	3-dehydroquinate dehydratase	hydro-lyase activity lyase activity catalytic activity carbon-oxygen lyase activity 3-dehydroquinate dehydratase activity	amino acid biosynthetic process organic substance metabolic process biosynthetic process organic substance biosynthetic process metabolic process amino acid metabolic process primary metabolic process catabolic process oxoacid metabolic process quinate catabolic process quinate metabolic process cellular metabolic process carboxylic acid metabolic process organic acid metabolic process amino acid biosynthetic process organic substance metabolic process biosynthetic process organic substance biosynthetic process metabolic process amino acid metabolic process primary metabolic process catabolic process oxoacid metabolic process quinate catabolic process quinate metabolic process cellular metabolic process carboxylic acid metabolic process organic acid metabolic process organic acid catabolic process cellular catabolic process monocarboxylic acid catabolic process carboxylic acid catabolic process small molecule metabolic process cellular process monocarboxylic acid metabolic process small molecule catabolic process organic substance catabolic process small molecule biosynthetic process cellular biosynthetic process dicarboxylic acid metabolic process organic acid biosynthetic process carboxylic acid biosynthetic process chorismate metabolic process chorismate biosynthetic process dicarboxylic acid biosynthetic process organonitrogen compound metabolic process aromatic amino acid family biosynthetic process aromatic amino acid metabolic process organonitrogen compound biosynthetic process organic cyclic compound metabolic process organic cyclic compound biosynthetic process	intracellular anatomical structure cytoplasm cellular anatomical entity cytosol

InterPro: Protein Family Classification InterPro Database Homepage

Chains	Accession	Name	Type
A, B, C, D, E A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X	IPR036441	Dehydroquinase, class II superfamily	Homologous Superfamily
A, B, C, D, E A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X	IPR001874	Dehydroquinase, class II	Family
A, B, C, D, E A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X	IPR018509	Dehydroquinase, class II, conserved site	Conserved Site

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4KIW

Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]

External Resource: Annotation

Domain Annotation: SCOP/SCOPe Classification SCOP-e Database Homepage

Domain Annotation: SCOP2 Classification SCOP2 Database Homepage

Domain Annotation: ECOD Classification ECOD Database Homepage

Domain Annotation: CATH CATH Database Homepage

Protein Family Annotation Pfam Database Homepage

Gene Ontology: Gene Product Annotation Gene Ontology Database Homepage

InterPro: Protein Family Classification InterPro Database Homepage