Structure of PDB 3dwf Chain C Binding Site BS01

Receptor Information
>3dwf Chain C (length=274) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEKFRPEMLQGKKVIVTGASKGIGREIAYHLAKMGAHVVVTARSKEALQK
VVARCLELGAASAHYIAGSMEDMTFAEEFVAEAGNLMGGLDMLILNHVLY
NRLTFFHGEIDNVRKSMEVNFHSFVVLSVAAMPMLMQSQGSIAVVSSVAG
KITYPLIAPYSASKFALDGFFSTLRSEFLVNKVNVSITLCILGLIDTETA
IKATSGIYLGPASPKEECALEIIKGTALRQDEMYYVGSRWVPYLLGNPGR
KIMEELSAAEYNWDNVLSNEKLRW
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3dwf Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3dwf Mutations of key hydrophobic surface residues of 11 beta-hydroxysteroid dehydrogenase type 1 increase solubility and monodispersity in a bacterial expression system
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G41 S43 K44 G45 I46 R66 S67 S92 M93 N119 H120 V121 Y123 V168 S169 S170 Y183 K187 L215 G216 L217 I218 T220 T222 A223
Binding residue
(residue number reindexed from 1)		G18 S20 K21 G22 I23 R43 S44 S69 M70 N96 H97 V98 Y100 V145 S146 S147 Y160 K164 L192 G193 L194 I195 T197 T199 A200
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S169 Y183 K187
Catalytic site (residue number reindexed from 1) S146 Y160 K164
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3dwf, PDBe:3dwf, PDBj:3dwf
PDBsum3dwf
PubMed19507261
UniProtQ6QLL4|DHI1_CAVPO 11-beta-hydroxysteroid dehydrogenase 1 (Gene Name=HSD11B1)

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