Structure of PDB 5zxu Chain A Binding Site BS01

Receptor Information
>5zxu Chain A (length=337) Species: 914127 (Vibrio vulnificus MO6-24/O) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARQIVLASRPVGAPTAENFALTQSDIPTPAQGEMLLRSVYLSLDPYMRGR
MSDAKSYAEPVGIDEVMVGGTVCQVEASNHAEFEVGEWVLAYTGWQDYAI
SDGEGLIKLGKQPSHPSYALGVMGMPGFTAYMGLLDIGQPKEGDTLVVAA
ATGAVGSMVGQIGKLKGCRVIGIAGGEEKCQFAKDTLGFDECIDHKAADF
AEQLAKVCHNGIDIYFENVGGKVFDAVMPLLNTGARIPLCGLISQYNATS
LPEGPDRMSMLMAQLLIKRIKMQGFIIFDDYGHRYGEFAADMTQWLAQGK
IHYREHLVQGLENAPDAFIGLLEGKNFGKMVVQTNQP
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 chain5zxu Chain A Residue 401 [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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PDB5zxu Structural and Biochemical Characterization of the Curcumin-Reducing Activity of CurA from Vibrio vulnificus.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P50 M130 T134 G158 A159 A179 G180 K184 H200 N223 V224 C245 I248 S249 Y251 I281 I282 L327 G329 N331
Binding residue
(residue number reindexed from 1)		P45 M125 T129 G153 A154 A174 G175 K179 H195 N218 V219 C240 I243 S244 Y246 I276 I277 L322 G324 N326
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:5zxu, PDBe:5zxu, PDBj:5zxu
PDBsum5zxu
PubMed30251539
UniProtA0A4V8GZL4

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