Structure of PDB 3kbo Chain B Binding Site BS01

Receptor Information
>3kbo Chain B (length=312) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIIFYHPTFNAAWWVNALEKALPHARVREWKVGDNNPADYALVWQPPVE
MLAGRRLKAVFVLGAGVDAILSKLNAHPEMLDASIPLFRLEDTGMGLQMQ
EYAVSQVLHWFRRFDDYQALKNQALWKPLPEYTREEFSVGIMGAGVLGAK
VAESLQAWGFPLRCWSRSRKSWPGVESYVGREELRAFLNQTRVLINLLPN
TAQTVGIINSELLDQLPDGAYVLNLARGVHVQEADLLAALDSGKLKGAML
DVFSQEPLPQESPLWRHPRVAMTPHIAAVTRPAEAIDYISRTITQLEKGE
PVTGQVDRARGY
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 chain3kbo Chain B Residue 313 [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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PDB3kbo 2.14 Angstrom Crystal Structure of Putative Oxidoreductase (ycdW) from Salmonella typhimurium in Complex with NADP.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		R89 M99 G143 A144 G145 L147 W165 S166 R167 S168 K170 L198 P199 T204 L225 R227 H275 A277 A278 Y312
Binding residue
(residue number reindexed from 1)		R89 M99 G143 A144 G145 L147 W165 S166 R167 S168 K170 L198 P199 T204 L225 R227 H275 A277 A278 Y312
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) M95 R227 E256 H275
Catalytic site (residue number reindexed from 1) M95 R227 E256 H275
Enzyme Commision number 1.1.1.79: glyoxylate reductase (NADP(+)).
1.1.1.81: hydroxypyruvate reductase.
Gene Ontology
Molecular Function
GO:0008465 hydroxypyruvate reductase (NADH) activity
GO:0016491 oxidoreductase activity
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:3kbo, PDBe:3kbo, PDBj:3kbo
PDBsum3kbo
PubMed
UniProtQ8ZQ30|GHRA_SALTY Glyoxylate/hydroxypyruvate reductase A (Gene Name=ghrA)

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