Structure of PDB 2vnk Chain D Binding Site BS02

Receptor Information
>2vnk Chain D (length=254) Species: 1061 (Rhodobacter capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDAQTVTSVRHWTDTLFSFRVTRPQTLRFRSGEFVMIGLLDDNGKPIMRA
YSIASPAWDEELEFYSIKVPDGPLTSRLQHIKVGEQIILRPKPVGTLVID
ALLPGKRLWFLATGTGIAPFASLMREPEAYEKFDEVIMMHACRTVAELEY
GRQLVEALQEDPLIGELVEGKLKYYPTTTREEFHHMGRITDNLASGKVFE
DLGIAPMNPETDRAMVCGSLAFNVDVMKVLESYGLREGANSEPREFVVEK
AFVG
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 chain2vnk Chain D Residue 274 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vnk Coenzyme Binding and Hydride Transfer in Rhodobacter Capsulatus Ferredoxin/Flavodoxin Nadp(H) Oxidoreductase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		T128 R158 T194 R195 R203 A236 F237 D240
Binding residue
(residue number reindexed from 1)		T113 R143 T179 R180 R188 A221 F222 D225
Annotation score4
Binding affinityMOAD: Kd=222uM
Enzymatic activity
Enzyme Commision number 1.18.1.2: ferredoxin--NADP(+) reductase.
1.19.1.1: flavodoxin--NADP(+) reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004324 ferredoxin-NADP+ reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0034599 cellular response to oxidative stress
GO:0042167 heme catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vnk, PDBe:2vnk, PDBj:2vnk
PDBsum2vnk
PubMed18973834
UniProtQ9L6V3|FENR_RHOCA Flavodoxin/ferredoxin--NADP reductase (Gene Name=fpr)

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