Structure of PDB 1tve Chain A Binding Site BS01

Receptor Information
>1tve Chain A (length=358) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STKVVNVAVIGAGVVGSAFLDQLLAMKSTITYNLVLLAEAERSLISKDFS
PLNVGSDWKAALAASTTKTLPLDDLIAHLKTSPKPVILVDNTSSAYIAGF
YTKFVENGISIATPNKKAFSSDLATWKALFSNKPTNGFVYHEATVGAGLP
IISFLREIIQTGDEVEKIEGIFSGTLSYIFNEFSTSQANDVKFSDVVKVA
KKLGYTEPDPRDDLNGLDVARKVTIVGRISGVEVESPTSFPVQSLIPKPL
ESVKSADEFLEKLSDYDKDLTQLKKEAATENKVLRFIGKVDVATKSVSVG
IEKYDYSHPFASLKGSDNVISIKTKRYTNPVVIQGAGAGAAVTAAGVLGD
VIKIAQRL
Ligand information
Ligand ID178
InChIInChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
InChIKeyNEMLLZAROZVCCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O
ACDLabs 10.04S(c1ccc(O)c(c1)C(C)C)c2cc(c(O)cc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1cc(ccc1O)Sc2ccc(c(c2)C(C)C)O
FormulaC18 H22 O2 S
Name4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL
ChEMBL
DrugBankDB02881
ZINCZINC000005963381
PDB chain1tve Chain A Residue 1360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tve New phenolic inhibitors of yeast homoserine dehydrogenase
Resolution3.0 Å
Binding residue
(original residue number in PDB)		S94 K117 T176 D214 D219
Binding residue
(residue number reindexed from 1)		S93 K116 T175 D213 D218
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.68,IC50=2.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D219 K223
Catalytic site (residue number reindexed from 1) D218 K222
Enzyme Commision number 1.1.1.3: homoserine dehydrogenase.
Gene Ontology
Molecular Function
GO:0004412 homoserine dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0070403 NAD+ binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0009067 aspartate family amino acid biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0009088 threonine biosynthetic process
GO:0009090 homoserine biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1tve, PDBe:1tve, PDBj:1tve
PDBsum1tve
PubMed15210149
UniProtP31116|DHOM_YEAST Homoserine dehydrogenase (Gene Name=HOM6)

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