Structure of PDB 4aub Chain H Binding Site BS01

Receptor Information
>4aub Chain H (length=297) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WLANPERYGQMQYRYCGKSGLRLPALSLGLWHNFGHVNALESQRAILRKA
FDLGITHFDLANNYGPPPGSAEENFGRLLREDFAAYRDELIISTKAGYDM
WPGPYGSGGSRKYLLASLDQSLKRMGLEYVDIFYSHRVDENTPMEETASA
LAHAVQSGKALYVGISSYSPERTQKMVELLREWKIPLLIHQPSYNLLNRW
VDKSGLLDTLQNNGVGCIAFTPLAQGLLTLNEMAQQRGQSMAQMALSWLL
KDDRVTSVLIGASRAEQLEENVQALNNLTFSTKELGELNLWQASSDK
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain4aub Chain H Residue 500 [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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PDB4aub The Diversity of Microbial Aldo/Keto Reductases from Escherichia Coli K12.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G31 W33 D61 Y66 H138 Q193 F222 T223 L225 Q227 L299 I300 G301 S303 Q307 E310 N311 W340
Binding residue
(residue number reindexed from 1)		G29 W31 D59 Y64 H136 Q191 F220 T221 L223 Q225 L259 I260 G261 S263 Q267 E270 N271 W291
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0006974 DNA damage response
GO:0051596 methylglyoxal catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4aub, PDBe:4aub, PDBj:4aub
PDBsum4aub
PubMed23103600
UniProtQ46851|GPR_ECOLI L-glyceraldehyde 3-phosphate reductase (Gene Name=gpr)

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