Structure of PDB 7jqh Chain A Binding Site BS01

Receptor Information
>7jqh Chain A (length=313) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMDIIFYHPTFDTQWWIEALRKAIPQARVRAWKSGDNDSADYALVWHPPV
EMLAGRDLKAVFALGAGVDSILSKLQAHPEMLNPSVPLFRLEDTGMGEQM
QEYAVSQVLHWFRRFDDYRIQQNSSHWQPLPEYHREDFTIGILGAGVLGS
KVAQSLQTWRFPLRCWSRTRKSWPGVQSFAGREELSAFLSQCRVLINLLP
NTPETVGIINQQLLEKLPDGAYLLNLARGVHVVEDDLLAALDSGKVKGAM
LDVFNREPLPPESPLWQHPRVTITPHVAAITRPAEAVEYISRTIAQLEKG
EKVCGQVDRARGY
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 chain7jqh 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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PDB7jqh Structure of wild type Glyoxylate/Hydroxypyruvate reductase A from Escherichia Coli in complex with phosphate and NADP+
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A65 R89 M99 A144 G145 V146 L147 W165 S166 R167 T168 K170 L198 P199 L225 A226 R227 D251 H275 A278 Y312
Binding residue
(residue number reindexed from 1)		A66 R90 M100 A145 G146 V147 L148 W166 S167 R168 T169 K171 L199 P200 L226 A227 R228 D252 H276 A279 Y313
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.79: glyoxylate reductase (NADP(+)).
1.1.1.81: hydroxypyruvate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008465 hydroxypyruvate reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016618 hydroxypyruvate reductase [NAD(P)H] activity
GO:0030267 glyoxylate reductase (NADPH) activity
GO:0051287 NAD binding
GO:0120509 hydroxypyruvate reductase (NADPH) activity
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7jqh, PDBe:7jqh, PDBj:7jqh
PDBsum7jqh
PubMed
UniProtA0A140NAE3

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