Structure of PDB 3jyn Chain A Binding Site BS01

Receptor Information
>3jyn Chain A (length=325) Species: 323 (Pseudomonas syringae pv. tomato) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAKRIQFSTVGGPEVLEYVDFEPEAPGPQAVVVRNKAIGLNFIDTYYRSG
LYPAPFLPSGLGAEGAGVVEAVGDEVTRFKVGDRVAYGTGPLGAYSEVHV
LPEANLVKLADSVSFEQAAALMLKGLTVQYLLRQTYQVKPGEIILFHAAA
GGVGSLACQWAKALGAKLIGTVSSPEKAAHAKALGAWETIDYSHEDVAKR
VLELTDGKKCPVVYDGVGQDTWLTSLDSVAPRGLVVSFGNASGPVSGVNL
GILAQKDSVYVTRPTLGSYANNAQNLQTMADELFDMLASGKLKVDGIEQY
ALKDAAKAQIELSARRTTGSTILIP
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 chain3jyn Chain A Residue 350 [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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PDB3jyn Crystal structures of Pseudomonas syringae pv. tomato DC3000 quinone oxidoreductase and its complex with NADPH
Resolution2.01 Å
Binding residue
(original residue number in PDB)		F42 T127 Y130 A148 G151 G152 V153 S173 K177 Y192 G216 F238 G239 A241 S242 T265 L266 R315
Binding residue
(residue number reindexed from 1)		F42 T127 Y130 A148 G151 G152 V153 S173 K177 Y192 G216 F238 G239 A241 S242 T265 L266 R315
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N41 F42 I43 D44 T45 Y46 A63 E64 L123 S320
Catalytic site (residue number reindexed from 1) N41 F42 I43 D44 T45 Y46 A63 E64 L123 S320
Enzyme Commision number 1.6.5.5: NADPH:quinone reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003960 NADPH:quinone reductase activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0070402 NADPH binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3jyn, PDBe:3jyn, PDBj:3jyn
PDBsum3jyn
PubMed19818736
UniProtQ88B47

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