4KIU

Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49d [5-[(3-nitrobenzyl)oxy]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)
C	d4kiuc_	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	d4kiud_	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	d4kiue_	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	d4kiuf_	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	d4kiug_	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	d4kiui_	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	d4kiuj_	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	d4kiuk_	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	d4kiun_	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	d4kiuo_	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	d4kiup_	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	d4kiuq_	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	d4kiur_	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	d4kius_	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	d4kiut_	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	d4kiuu_	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	d4kiuv_	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	d4kiuw_	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)
A	d4kiua_	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	d4kiub_	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	d4kiuh_	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	d4kiul_	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	d4kium_	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	d4kiux1	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	d4kiux2	Artifacts	Tags	Tags	Tags	N-terminal Tags	(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)
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)
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)
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)
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)
H	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)
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)
C	PF01220	e4kiuC1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
D	PF01220	e4kiuD1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
E	PF01220	e4kiuE1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
F	PF01220	e4kiuF1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
G	PF01220	e4kiuG1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
I	PF01220	e4kiuI1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
J	PF01220	e4kiuJ1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
K	PF01220	e4kiuK1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
N	PF01220	e4kiuN1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
O	PF01220	e4kiuO1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
P	PF01220	e4kiuP1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
Q	PF01220	e4kiuQ1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
R	PF01220	e4kiuR1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
S	PF01220	e4kiuS1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
T	PF01220	e4kiuT1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
U	PF01220	e4kiuU1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
V	PF01220	e4kiuV1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
W	PF01220	e4kiuW1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
A	PF01220	e4kiuA1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
B	PF01220	e4kiuB1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
H	PF01220	e4kiuH1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
L	PF01220	e4kiuL1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
M	PF01220	e4kiuM1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)
X	PF01220	e4kiuX1	A: a/b three-layered sandwiches	X: Flavodoxin-like	H: Class I glutamine amidotransferase-like	T: Type II 3-dehydroquinate dehydratase	F: PF01220	ECOD (1.6)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
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)
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)
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)
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)
H	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)
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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4KIU

Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49d [5-[(3-nitrobenzyl)oxy]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