Structure of PDB 7f7l Chain B Binding Site BS01

Receptor Information
>7f7l Chain B (length=310) Species: 90396 (Echinochloa colona) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MARHFVLNTGAKIPSVGLGTWQSDPGVVGDAVYTAVKAGYRHIDCAKVYG
NEKEIGLALKKLFEEGVVKREDLFITSKLWNDRHAPEDVPEALNESLTDL
QLDYLDLYLIHWPFRVKKGTNTSPENFITPDIPATWGAMEKCYDAGKARA
IGVSNFSSKKLGDLLAVARVHPAVDQVECHPGWQQTKLHNFCQSTGVHLT
AYSPLGSPGTTWMNGNVLKEPVIISIAEKLGKTPAQVALRWNIQMGHSVL
PKSTNEERIKQNLDVYDWSIPDDLLAKFSEIKQARLLRGNFIVNPQSVYK
THEELWDGEL
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 chain7f7l Chain B Residue 403 [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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PDB7f7l Structural analysis and engineering of aldo-keto reductase from glyphosate-resistant Echinochloa colona
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G19 T20 W21 D44 Y49 H111 Q176 Y202 S203 P204 L205 S207 P208 G209 A235 L250 K252 S253 T254 R258 N262 L287
Binding residue
(residue number reindexed from 1)		G19 T20 W21 D44 Y49 H111 Q176 Y202 S203 P204 L205 S207 P208 G209 A235 L250 K252 S253 T254 R258 N262 L287
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:7f7l, PDBe:7f7l, PDBj:7f7l
PDBsum7f7l
PubMed
UniProtA0A5J6VLZ7

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