Structure of PDB 4lce Chain A Binding Site BS02

Receptor Information
>4lce Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALMY
HTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAASVE
ETADSTLCHILNLYRRATWLHQALREGTRVQSVEQIREVASGAARIRGET
LGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGVERALGLQRVSTLQDL
LFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKALA
QALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQASIE
MREEAAREIRRAITGRIPDSLKNCVNK
Ligand information
Ligand IDKMT
InChIInChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeySXFSQZDSUWACKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(=O)CCSC
CACTVS 3.341CSCCC(=O)C(O)=O
OpenEye OEToolkits 1.5.0CSCCC(=O)C(=O)O
FormulaC5 H8 O3 S
Name4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID
ChEMBLCHEMBL1233860
DrugBankDB02238
ZINCZINC000001532883
PDB chain4lce 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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PDB4lce Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		R97 G99 S100 G101 R266 H315 W318
Binding residue
(residue number reindexed from 1)		R71 G73 S74 G75 R240 H289 W292
Annotation score1
Binding affinityBindingDB: Kd=1.260e+6nM
Enzymatic activity
Catalytic site (original residue number in PDB) S124 R266 D290 E295 H315
Catalytic site (residue number reindexed from 1) S98 R240 D264 E269 H289
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0003714 transcription corepressor activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding

View graph for
Molecular Function
External links
PDB RCSB:4lce, PDBe:4lce, PDBj:4lce
PDBsum4lce
PubMed24657618
UniProtQ13363|CTBP1_HUMAN C-terminal-binding protein 1 (Gene Name=CTBP1)

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