Structure of PDB 1xg5 Chain B Binding Site BS01

Receptor Information
>1xg5 Chain B (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARPGMERWRDRLALVTGASGGIGAAVARALVQQGLKVVGCARTVGNIEEL
AAECKSAGYPGTLIPYRCDLSNEEDILSMFSAIRSQHSGVDICINNAGLA
RPDTLLSGSTSGWKDMFNVNVLALSICTREAYQSMKERNVDDGHIININS
MSGHRVLPLSVTHFYSATKYAVTALTEGLRQELREAQTHIRATCISPGVV
ETQFAFKLHMKCLKPEDVAEAVIYVLSTPAHIQIGDIQMRPTGS
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 chain1xg5 Chain B Residue 1302 [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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PDB1xg5 Structural Genomics Consortium: Structure of the putative human dehydrogenase MGC4172
Resolution1.53 Å
Binding residue
(original residue number in PDB)		G18 S20 I23 A42 R43 D70 L71 N97 A98 G99 I149 S151 Y166 K170 G199 V201 Q204
Binding residue
(residue number reindexed from 1)		G17 S19 I22 A41 R42 D69 L70 N96 A97 G98 I148 S150 Y165 K169 G198 V200 Q203
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S151 Y166 K170
Catalytic site (residue number reindexed from 1) S150 Y165 K169
Enzyme Commision number 1.1.1.270: 3beta-hydroxysteroid 3-dehydrogenase.
1.1.1.62: 17beta-estradiol 17-dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1xg5, PDBe:1xg5, PDBj:1xg5
PDBsum1xg5
PubMed
UniProtQ6UWP2|DHR11_HUMAN Dehydrogenase/reductase SDR family member 11 (Gene Name=DHRS11)

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