Structure of PDB 3asj Chain B Binding Site BS01

Receptor Information
>3asj Chain B (length=333) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYRICLIEGDGIGHEVIPAARRVLEATGLPLEFVEAEAGWETFERRGTSV
PEETVEKILSCHATLFGAATSPTRKVPGFFGAIRYLRRRLDLYANVRPAK
SRPVPGSRPGVDLVIVRENTEGLYVEQERRYLDVAIADAVISKKASERIG
RAALRIAEGRPRKTLHIAHKANVLPLTQGLFLDTVKEVAKDFPLVNVQDI
IVDNCAMQLVMRPERFDVIVTTNLLGDILSDLAAGLVGGLGLAPSGNIGD
TTAVFEPVHGSAPDIAGKGIANPTAAILSAAMMLDYLGEKEAAKRVEKAV
DLVLERGPRTPDLGGDATTEAFTEAVVEALKSL
Ligand information
Ligand IDXYM
InChIInChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/b3-1-
InChIKeyIXLZHTPCCBDKBW-IWQZZHSRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(=O)O)SC=C(C(=O)O)O
CACTVS 3.352OC(=O)CS\C=C(/O)C(O)=O
OpenEye OEToolkits 1.7.0C(C(=O)O)S/C=C(/C(=O)O)\O
CACTVS 3.352OC(=O)CSC=C(O)C(O)=O
FormulaC5 H6 O5 S
Name(2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic acid;
(2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid
ChEMBL
DrugBank
ZINC
PDB chain3asj Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3asj Structure of Thermus thermophilus homoisocitrate dehydrogenase in complex with a designed inhibitor
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R85 R98 R118 Y125 D228 D232 V259
Binding residue
(residue number reindexed from 1)		R84 R97 R117 Y124 D227 D231 V258
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y125 K171 D204 D228 D232
Catalytic site (residue number reindexed from 1) Y124 K170 D203 D227 D231
Enzyme Commision number 1.1.1.286: isocitrate--homoisocitrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0004449 isocitrate dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0047046 homoisocitrate dehydrogenase activity
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process
GO:0009085 lysine biosynthetic process
GO:0019878 lysine biosynthetic process via aminoadipic acid

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3asj, PDBe:3asj, PDBj:3asj
PDBsum3asj
PubMed21813504
UniProtQ5SIJ1|HICDH_THET8 Isocitrate/homoisocitrate dehydrogenase (Gene Name=hicd)

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