Structure of PDB 2ilt Chain A Binding Site BS02

Receptor Information
>2ilt Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QHQHQHQHQHQQPNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAH
VVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLM
GGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQ
SNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSI
TLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDS
SLWTTLLIRNPSRKILEFLYSTSYN
Ligand information
Ligand IDNN1
InChIInChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21-
InChIKeyULLPKOZNMAWTIP-JGSHYQHOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C3)(C2)S(=O)(=O)C)Oc4ccc(cc4Cl)F
CACTVS 3.341CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC2[CH]3CC4C[CH]2CC(C4)(C3)[S](C)(=O)=O
CACTVS 3.341CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC2[C@H]3CC4C[C@@H]2CC(C4)(C3)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)S(=O)(=O)C)Oc4ccc(cc4Cl)F
ACDLabs 10.04Fc4ccc(OC(C(=O)NC2C1CC3CC(C1)(CC2C3)S(=O)(=O)C)(C)C)c(Cl)c4
FormulaC21 H27 Cl F N O4 S
Name2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE
ChEMBL
DrugBankDB08277
ZINCZINC000100036563
PDB chain2ilt Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ilt Adamantane sulfone and sulfonamide 11-beta-HSD1 Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I121 T124 L126 S170 Y183 G216 A223 A226
Binding residue
(residue number reindexed from 1)		I111 T114 L116 S160 Y173 G206 A213 A216
Annotation score1
Binding affinityMOAD: Ki=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) S170 Y183 K187
Catalytic site (residue number reindexed from 1) S160 Y173 K177
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:2ilt, PDBe:2ilt, PDBj:2ilt
PDBsum2ilt
PubMed17070044
UniProtP28845|DHI1_HUMAN 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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