Structure of PDB 6nj7 Chain A Binding Site BS02

Receptor Information
>6nj7 Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGA
ASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDI
HHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAY
SASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAHMQAAPK
EECALEIIKGGALRQEEVYYDSSLWTTLLIRNPSRKILEFLYS
Ligand information
Ligand ID7H6
InChIInChI=1S/C15H24O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-13,16H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1
InChIKeyZIOMQRRFPWLXDN-XFMPKHEZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CCC2(CC1O)C(CCC2C(=O)O)C(C)C
CACTVS 3.385CC(C)[C@@H]1CC[C@H](C(O)=O)[C@]12CC=C(C)[C@@H](O)C2
ACDLabs 12.01C12(C(CCC1C(C)C)C(O)=O)CC(O)C(C)=CC2
CACTVS 3.385CC(C)[CH]1CC[CH](C(O)=O)[C]12CC=C(C)[CH](O)C2
OpenEye OEToolkits 2.0.6CC1=CC[C@]2(C[C@@H]1O)[C@@H](CC[C@@H]2C(=O)O)C(C)C
FormulaC15 H24 O3
Name(1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid
ChEMBLCHEMBL4529787
DrugBank
ZINC
PDB chain6nj7 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nj7 Mechanistic Insight on the Mode of Action of Colletoic Acid.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L126 S170 Y183
Binding residue
(residue number reindexed from 1)		L93 S137 Y150
Annotation score1
Binding affinityBindingDB: IC50=13nM,Ki=620nM
Enzymatic activity
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:6nj7, PDBe:6nj7, PDBj:6nj7
PDBsum6nj7
PubMed31294974
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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