Structure of PDB 1ja9 Chain A Binding Site BS01

Receptor Information
>1ja9 Chain A (length=259) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKPLAGKVALTTGAGRGIGRGIAIELGRRGASVVVNYGSSSKAAEEVVAE
LKKLGAQGVAIQADISKPSEVVALFDKAVSHFGGLDFVMSNSGMEVWCDE
LEVTQELFDKVFNLNTRGQFFVAQQGLKHCRRGGRIILTSSIAAVMTGIP
NHALYAGSKAAVEGFCRAFAVDCGAKGVTVNCIAPGGVKTDMFDENSWHY
APGGYKGMPQEKIDEGLANMNPLKRIGYPADIGRAVSALCQEESEWINGQ
VIKLTGGGI
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 chain1ja9 Chain A Residue 402 [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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PDB1ja9 A structural account of substrate and inhibitor specificity differences between two naphthol reductases.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G36 R39 G40 I41 G61 S62 S63 A86 I88 N114 S115 G116 L137 T162 S164 Y178 K182 P208 G210 V211 T213 M215
Binding residue
(residue number reindexed from 1)		G13 R16 G17 I18 G38 S39 S40 A63 I65 N91 S92 G93 L114 T139 S141 Y155 K159 P185 G187 V188 T190 M192
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G40 S164 H175 Y178 K182 D217
Catalytic site (residue number reindexed from 1) G17 S141 H152 Y155 K159 D194
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1ja9, PDBe:1ja9, PDBj:1ja9
PDBsum1ja9
PubMed11467929
UniProtQ9HFV6

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