Structure of PDB 3kbo Chain A Binding Site BS02

Receptor Information
>3kbo Chain A (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 IDNDB
InChIInChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1
InChIKeyCNXPCGBLGHKAIL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N+](C)(CCCS(=O)(=O)O)CCO
CACTVS 3.352C[N+](C)(CCO)CCC[S](O)(=O)=O
ACDLabs 11.02O=S(=O)(O)CCC[N+](C)(CCO)C
FormulaC7 H18 N O4 S
NameN-(2-hydroxyethyl)-N,N-dimethyl-3-sulfopropan-1-aminium
ChEMBL
DrugBank
ZINCZINC000002379127
PDB chain3kbo Chain A Residue 314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		N36 A53 R55 R56
Binding residue
(residue number reindexed from 1)		N36 A53 R55 R56
Annotation score1
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

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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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