Structure of PDB 3wby Chain A Binding Site BS02

Receptor Information
>3wby Chain A (length=271) Species: 290633 (Gluconobacter oxydans 621H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAQTVISFHDGHTMPQIGLGVWETPPDETAEVVKEAVKLGYRSVATARLY
KNEEGVGKGLEDHPEIFLTTKLWNDEQGYDSTLRAYEESARLLRRPVLDL
YLIHWPMPAQGQYVETWKALVELKKSGRVKSIGVSNFESEHLERIMDATG
VVPVVNQIELHPDFQQRALREFHEKHNIRTESWRPLGKGRVLSDERIGKI
AEKHSRTPAQVVIRWHLQNGLIVIPKSVNPKRLAENLDVFGFVLDADDMQ
AIEQMDRKDGRMGADPNTAKF
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 chain3wby Chain B 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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PDB3wby Crystal structure of Gox0644 D53A mutant in complex with NADPH
Resolution3.2 Å
Binding residue
(original residue number in PDB)		H20 T21
Binding residue
(residue number reindexed from 1)		H12 T13
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A53 Y58 K79 H112
Catalytic site (residue number reindexed from 1) A45 Y50 K71 H104
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050580 2,5-didehydrogluconate reductase activity

View graph for
Molecular Function
External links
PDB RCSB:3wby, PDBe:3wby, PDBj:3wby
PDBsum3wby
PubMed
UniProtQ5FT75

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