Structure of PDB 7w1w Chain A Binding Site BS01

Receptor Information
>7w1w Chain A (length=309) Species: 90396 (Echinochloa colona) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARHFVLNTGAKIPSVGLGTWQSDPGVVGDAVYTAVKAGYRHIDCAKVYGN
EKEIGLALKKLFEEGVVKREDLFITSKLWNDRHAPEDVPEALNESLTDLQ
LDYLDLYLIHWPFRVKKGTNTSPENFITPDIPATWGAMEKCYDAGKARAI
GVSNFSSKKLGDLLAVARVHPAVDQVECHPGWQQTKLHNFCQSTGVHLTA
YSPLGSPGTTWMNGNVLKEPVIISIAEKLGKTPAQVALRWNIQMGHSVLP
KSTNEERIKQNLDVYDWSIPDDLLAKFSEIKQARLLRGNDIVNPQSVYKT
HEELWDGEL
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 chain7w1w 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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PDB7w1w Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona
Resolution1.82 Å
Binding residue
(original residue number in PDB)		G19 T20 W21 D44 Y49 H111 S154 Q176 Y202 S203 P204 L205 S207 P208 G209 A235 L250 P251 K252 S253 R258 N262
Binding residue
(residue number reindexed from 1)		G18 T19 W20 D43 Y48 H110 S153 Q175 Y201 S202 P203 L204 S206 P207 G208 A234 L249 P250 K251 S252 R257 N261
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:7w1w, PDBe:7w1w, PDBj:7w1w
PDBsum7w1w
PubMed
UniProtA0A5J6VLZ7

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