Structure of PDB 4hx5 Chain B Binding Site BS01

Receptor Information
>4hx5 Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQPLNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKE
TLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILN
HITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVS
SLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLID
TETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIR
NPSRKILEFLYSTS
Ligand information
Ligand ID19V
InChIInChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)/t22-,23-,24+,29-,33-
InChIKeyRZUKTDWPBQOSBE-PKZLOJIYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[CH]5CC6C[CH]4CC(C6)(C5)C(N)=O)c7ccccc37
OpenEye OEToolkits 1.7.6CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4c3cccc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)C(=O)N
OpenEye OEToolkits 1.7.6CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4c3cccc4)C(=O)NC5C6CC7CC5CC(C7)(C6)C(=O)N
ACDLabs 12.01O=C(N)C71CC6CC(C1)C(NC(=O)N5c2ccccc2N(c4ncc(N3CCN(C(C)(C)C)CC3)cc4)CC5)C(C6)C7
CACTVS 3.370CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(C6)(C5)C(N)=O)c7ccccc37
FormulaC33 H45 N7 O2
Name4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4hx5 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hx5 Discovery of SAR184841, a potent and long-lasting inhibitor of 11beta-hydroxysteroid dehydrogenase type 1, active in a physiopathological animal model of T2D
Resolution2.19 Å
Binding residue
(original residue number in PDB)		L279 Y280
Binding residue
(residue number reindexed from 1)		L260 Y261
Annotation score1
Binding affinityMOAD: ic50=4nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S151 Y164 K168
Enzyme Commision number 1.1.1.146: 11beta-hydroxysteroid dehydrogenase.
1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0005496 steroid binding
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
GO:0102196 cortisol dehydrogenase activity
Biological Process
GO:0006706 steroid catabolic process
GO:0008202 steroid metabolic process
GO:0030324 lung development
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hx5, PDBe:4hx5, PDBj:4hx5
PDBsum4hx5
PubMed23478147
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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