Structure of PDB 7w1x Chain B Binding Site BS01

Receptor Information
>7w1x Chain B (length=308) Species: 90396 (Echinochloa colona) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHFVLNTGAKIPSVGLGTWQSDPGVVGDAVYAAVKAGYRHIDCARVYGNE
KEIGLALKKLFEEGVVKREDLFITSKLWNDHHAPEDVPEALNESLKDLQL
DYLDLYLIHWPFRVKKGTNTSPENFITPDIPATWGAMEKLYDAGKARAIG
VSNFSSKKLGDLLAVARVPPAVDQVECHPGWQQTKLHNFCQSTGVHLSAY
SPLGSPGTTWMNGNVLKEPVIISIAEKLGKTPAQVALRWNIQMGHSVLPK
STNEERIKQNLDVYDWSIPDDLLAKFSEIKQARLLRGNFIVNPQSVYKTH
EELWDGEL
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 chain7w1x Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7w1x Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G19 T20 W21 D44 Y49 H111 Q176 Y202 S203 P204 L205 S207 P208 G209 A235 L250 P251 K252 S253 R258 N262 L287
Binding residue
(residue number reindexed from 1)		G17 T18 W19 D42 Y47 H109 Q174 Y200 S201 P202 L203 S205 P206 G207 A233 L248 P249 K250 S251 R256 N260 L285
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7w1x, PDBe:7w1x, PDBj:7w1x
PDBsum7w1x
PubMed
UniProtA0A5J6VMF4

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