Structure of PDB 3gmd Chain D Binding Site BS02

Receptor Information
>3gmd Chain D (length=264) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFRPEMLQGKKVIVTGASKGIGREMAYHLSKMGAHVVLTARSEEGLQKVV
SRCLELGAASAHYIAGTMEDMTFAEQFIVKAGKLMGGLDMLILNHITQTS
LSLFHDDIHSVRRVMEVNFLSYVVMSTAALPMLKQSNGSIAVISSLAGKV
TYPMVAPYSASKFALDGFFSTIRTELYITKVNVSITLCVLGLIDTETAMK
AVSGIVNAQASPKEECALEIIKGTALRKSEVYYDKSPLTPILLGNPGRKI
MEFFSLRYYNKDMF
Ligand information
Ligand ID2M3
InChIInChI=1S/C21H22N4O/c1-14-18(16-5-4-11-23-19(16)24-14)15-7-12-25(13-15)20(26)21(8-9-21)17-6-2-3-10-22-17/h2-6,10-11,15H,7-9,12-13H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyHUWRMRPEILCPLL-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2cccnc2[nH]1)[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5
ACDLabs 10.04O=C(N3CC(c2c1cccnc1nc2C)CC3)C5(c4ncccc4)CC5
CACTVS 3.341Cc1[nH]c2ncccc2c1[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5
CACTVS 3.341Cc1[nH]c2ncccc2c1[CH]3CCN(C3)C(=O)C4(CC4)c5ccccn5
OpenEye OEToolkits 1.5.0Cc1c(c2cccnc2[nH]1)C3CCN(C3)C(=O)C4(CC4)c5ccccn5
FormulaC21 H22 N4 O
Name2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine
ChEMBL
DrugBank
ZINCZINC000058631570
PDB chain3gmd Chain D Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gmd Structure-based design of 7-azaindole-pyrrolidine amides as inhibitors of 11 beta-hydroxysteroid dehydrogenase type I.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		T124 S170 Y177 Y183 G216 L217 T222 A223
Binding residue
(residue number reindexed from 1)		T99 S145 Y152 Y158 G191 L192 T197 A198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S145 Y158 K162
Enzyme Commision number 1.1.1.146: 11beta-hydroxysteroid dehydrogenase.
1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0047022 7-beta-hydroxysteroid dehydrogenase (NADP+) activity
GO:0050661 NADP binding
GO:0070524 11-beta-hydroxysteroid dehydrogenase (NADP+) activity
Biological Process
GO:0008202 steroid metabolic process
GO:0030324 lung development
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gmd, PDBe:3gmd, PDBj:3gmd
PDBsum3gmd
PubMed22901389
UniProtP50172|DHI1_MOUSE 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=Hsd11b1)

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