Structure of PDB 3wxb Chain A Binding Site BS01

Receptor Information
>3wxb Chain A (length=269) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATC
RDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGL
NLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQ
ENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTR
CQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSN
LSEKDSGAFLNWEGKVMAW
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain3wxb Chain A Residue 300 [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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PDB3wxb A novel NAD(P)H-dependent carbonyl reductase specifically expressed in the thyroidectomized chicken fatty liver: catalytic properties and crystal structure.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G13 N15 R16 G17 I18 R41 R47 E67 V68 N96 G98 I99 I157 S159 Y178 K182 P208 G209 W210 V211 T213 M215
Binding residue
(residue number reindexed from 1)		G23 N25 R26 G27 I28 R51 R57 E77 V78 N106 G108 I109 I167 S169 Y188 K192 P218 G219 W220 V221 T223 M225
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.184: carbonyl reductase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3wxb, PDBe:3wxb, PDBj:3wxb
PDBsum3wxb
PubMed26206323
UniProtF1N9C1

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