Structure of PDB 2bel Chain B Binding Site BS02

Receptor Information
>2bel Chain B (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVS
HCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSL
NLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVA
YPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKA
VSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKIL
E
Ligand information
Ligand IDCBO
InChIInChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
InChIKeyOBZHEBDUNPOCJG-WBXJDKIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C
CACTVS 3.341CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)OC(=O)CCC(O)=O
CACTVS 3.341CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)CCC(O)=O
ACDLabs 10.04O=C(O)CCC(=O)OC4CCC3(C5C(=O)C=C2C1CC(C(=O)O)(C)CCC1(C)CCC2(C5(CCC3C4(C)C)C)C)C
OpenEye OEToolkits 1.5.0CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
FormulaC34 H50 O7
NameCARBENOXOLONE
ChEMBLCHEMBL499915
DrugBankDB02329
ZINCZINC000003977823
PDB chain2bel Chain B Residue 1279 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bel The High Resolution Structures of Human, Murine and Guinea Pig 11-Beta-Hydroxysteroid Dehydrogenase Type 1 Reveal Critical Differences in Active Site Architecture
Resolution2.11 Å
Binding residue
(original residue number in PDB)		I121 S170 Y177 Y183 G216 L217
Binding residue
(residue number reindexed from 1)		I95 S144 Y151 Y157 G190 L191
Annotation score1
Binding affinityBindingDB: IC50=500nM,Ki=62nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S144 Y157 K161
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:2bel, PDBe:2bel, PDBj:2bel
PDBsum2bel
PubMed
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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