3GMD

Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I

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)
E	d3gmde_	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	mouse (Mus musculus ) [TaxId: 10090 ],	SCOPe (2.08)
A	d3gmda_	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	mouse (Mus musculus ) [TaxId: 10090 ],	SCOPe (2.08)
B	d3gmdb_	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	mouse (Mus musculus ) [TaxId: 10090 ],	SCOPe (2.08)
C	d3gmdc_	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	mouse (Mus musculus ) [TaxId: 10090 ],	SCOPe (2.08)
D	d3gmdd_	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	mouse (Mus musculus ) [TaxId: 10090 ],	SCOPe (2.08)
F	d3gmdf_	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	mouse (Mus musculus ) [TaxId: 10090 ],	SCOPe (2.08)
G	d3gmdg_	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	mouse (Mus musculus ) [TaxId: 10090 ],	SCOPe (2.08)
H	d3gmdh_	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	mouse (Mus musculus ) [TaxId: 10090 ],	SCOPe (2.08)

Domain Annotation: SCOP2 Classification SCOP2 Database Homepage

Chains	Type	Family Name	Domain Identifier	Family Identifier	Provenance Source (Version)
E	SCOP2B Superfamily	SDR-like	8058487	3000038	SCOP2B (2022-06-29)
A	SCOP2B Superfamily	SDR-like	8058487	3000038	SCOP2B (2022-06-29)
B	SCOP2B Superfamily	SDR-like	8058487	3000038	SCOP2B (2022-06-29)
C	SCOP2B Superfamily	SDR-like	8058487	3000038	SCOP2B (2022-06-29)
D	SCOP2B Superfamily	SDR-like	8058487	3000038	SCOP2B (2022-06-29)
F	SCOP2B Superfamily	SDR-like	8058487	3000038	SCOP2B (2022-06-29)
G	SCOP2B Superfamily	SDR-like	8058487	3000038	SCOP2B (2022-06-29)
H	SCOP2B Superfamily	SDR-like	8058487	3000038	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)
E	adh_short_C2_1	e3gmdE1	A: a/b three-layered sandwiches	X: Rossmann-like	H: Rossmann-related	T: NAD(P)-binding Rossmann-fold domains	F: adh_short_C2_1	ECOD (1.6)
A	adh_short_C2_1	e3gmdA1	A: a/b three-layered sandwiches	X: Rossmann-like	H: Rossmann-related	T: NAD(P)-binding Rossmann-fold domains	F: adh_short_C2_1	ECOD (1.6)
B	adh_short_C2_1	e3gmdB1	A: a/b three-layered sandwiches	X: Rossmann-like	H: Rossmann-related	T: NAD(P)-binding Rossmann-fold domains	F: adh_short_C2_1	ECOD (1.6)
C	adh_short_C2_1	e3gmdC1	A: a/b three-layered sandwiches	X: Rossmann-like	H: Rossmann-related	T: NAD(P)-binding Rossmann-fold domains	F: adh_short_C2_1	ECOD (1.6)
D	adh_short_C2_1	e3gmdD1	A: a/b three-layered sandwiches	X: Rossmann-like	H: Rossmann-related	T: NAD(P)-binding Rossmann-fold domains	F: adh_short_C2_1	ECOD (1.6)
F	adh_short_C2_1	e3gmdF1	A: a/b three-layered sandwiches	X: Rossmann-like	H: Rossmann-related	T: NAD(P)-binding Rossmann-fold domains	F: adh_short_C2_1	ECOD (1.6)
G	adh_short_C2_1	e3gmdG1	A: a/b three-layered sandwiches	X: Rossmann-like	H: Rossmann-related	T: NAD(P)-binding Rossmann-fold domains	F: adh_short_C2_1	ECOD (1.6)
H	adh_short_C2_1	e3gmdH1	A: a/b three-layered sandwiches	X: Rossmann-like	H: Rossmann-related	T: NAD(P)-binding Rossmann-fold domains	F: adh_short_C2_1	ECOD (1.6)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
E	3.40.50.720	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	NAD(P)-binding Rossmann-like Domain	CATH (4.3.0)
A	3.40.50.720	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	NAD(P)-binding Rossmann-like Domain	CATH (4.3.0)
B	3.40.50.720	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	NAD(P)-binding Rossmann-like Domain	CATH (4.3.0)
C	3.40.50.720	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	NAD(P)-binding Rossmann-like Domain	CATH (4.3.0)
D	3.40.50.720	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	NAD(P)-binding Rossmann-like Domain	CATH (4.3.0)
F	3.40.50.720	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	NAD(P)-binding Rossmann-like Domain	CATH (4.3.0)
G	3.40.50.720	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	NAD(P)-binding Rossmann-like Domain	CATH (4.3.0)
H	3.40.50.720	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold	NAD(P)-binding Rossmann-like Domain	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	PF00106	short chain dehydrogenase (adh_short)	short chain dehydrogenase	This family contains a wide variety of dehydrogenases.	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	Corticosteroid 11-beta-dehydrogenase isozyme 1	binding nucleoside phosphate binding purine nucleotide binding organic cyclic compound binding adenyl nucleotide binding nucleotide binding heterocyclic compound binding NADP binding small molecule binding identical protein binding protein binding protein homodimerization activity protein dimerization activity steroid dehydrogenase activity binding nucleoside phosphate binding purine nucleotide binding organic cyclic compound binding adenyl nucleotide binding nucleotide binding heterocyclic compound binding NADP binding small molecule binding identical protein binding protein binding protein homodimerization activity protein dimerization activity steroid dehydrogenase activity oxidoreductase activity oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor 7-beta-hydroxysteroid dehydrogenase (NADP+) activity oxidoreductase activity, acting on CH-OH group of donors steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor catalytic activity cortisol dehydrogenase activity 11-beta-hydroxysteroid dehydrogenase (NADP+) activity 11-beta-hydroxysteroid dehydrogenase [NAD(P)] activity steroid binding lipid binding	catabolic process lipid catabolic process steroid metabolic process primary metabolic process organic cyclic compound catabolic process organic cyclic compound metabolic process steroid catabolic process organic substance metabolic process metabolic process organic substance catabolic process lipid metabolic process lipid biosynthetic process glucocorticoid metabolic process glucocorticoid biosynthetic process catabolic process lipid catabolic process steroid metabolic process primary metabolic process organic cyclic compound catabolic process organic cyclic compound metabolic process steroid catabolic process organic substance metabolic process metabolic process organic substance catabolic process lipid metabolic process lipid biosynthetic process glucocorticoid metabolic process glucocorticoid biosynthetic process biosynthetic process organic cyclic compound biosynthetic process organic substance biosynthetic process steroid biosynthetic process steroid hormone biosynthetic process glucocorticoid catabolic process regulation of hormone levels biological regulation hormone metabolic process mineralocorticoid metabolic process cellular process regulation of biological quality developmental process multicellular organism development multicellular organismal process tube development anatomical structure development animal organ development respiratory tube development lung development respiratory system development system development regulation of amide metabolic process regulation of cellular process carbohydrate catabolic process carbohydrate derivative metabolic process regulation of generation of precursor metabolites and energy regulation of primary metabolic process nucleobase-containing compound metabolic process regulation of small molecule metabolic process regulation of nucleotide metabolic process regulation of phosphate metabolic process regulation of pentose-phosphate shunt phosphate-containing compound metabolic process pentose-phosphate shunt pyridine-containing compound metabolic process small molecule metabolic process regulation of nucleobase-containing compound metabolic process phosphorus metabolic process pyridine nucleotide metabolic process nucleoside phosphate metabolic process nicotinamide nucleotide metabolic process regulation of carbohydrate catabolic process regulation of biological process cellular metabolic process regulation of cellular metabolic process nucleotide metabolic process regulation of purine nucleotide metabolic process regulation of phosphorus metabolic process regulation of metabolic process glucose 6-phosphate metabolic process purine nucleotide metabolic process nucleobase-containing small molecule metabolic process regulation of NADP metabolic process amide metabolic process regulation of carbohydrate metabolic process carbohydrate metabolic process organonitrogen compound metabolic process generation of precursor metabolites and energy regulation of catabolic process purine-containing compound metabolic process NADP metabolic process NADPH regeneration organophosphate metabolic process	apical part of cell cellular anatomical entity membrane-bounded organelle intracellular anatomical structure nuclear membrane membrane nucleus intracellular membrane-bounded organelle endomembrane system intracellular organelle organelle envelope organelle nuclear envelope organelle membrane apical part of cell cellular anatomical entity membrane-bounded organelle intracellular anatomical structure nuclear membrane membrane nucleus intracellular membrane-bounded organelle endomembrane system intracellular organelle organelle envelope organelle nuclear envelope organelle membrane organelle subcompartment endoplasmic reticulum subcompartment nuclear outer membrane-endoplasmic reticulum membrane network endoplasmic reticulum cytoplasm endoplasmic reticulum membrane

InterPro: Protein Family Classification InterPro Database Homepage

Chains	Accession	Name	Type
A, B, C, D, E A, B, C, D, E, F, G, H	IPR002347	Short-chain dehydrogenase/reductase SDR	Family
A, B, C, D, E A, B, C, D, E, F, G, H	IPR020904	Short-chain dehydrogenase/reductase, conserved site	Conserved Site
A, B, C, D, E A, B, C, D, E, F, G, H	IPR036291	NAD(P)-binding domain superfamily	Homologous Superfamily

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.