Structure of PDB 4lcj Chain A Binding Site BS02

Receptor Information
>4lcj Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPLVALLDGRDCTVEMPILKDLATVAFCDAQSTQEIHEKVLNEAVGAMMY
HTITLTREDLEKFKALRVIVRIGSGYDNVDIKAAGELGIAVCNIPSAAVE
ETADSTICHILNLYRRNTWLYQALREGTRVQSVEQIREVASGAARIRGET
LGLIGFGRTGQAVAVRAKAFGFSVIFYDPYLQDGIERSLGVQRVYTLQDL
LYQSDCVSLHCNLNEHNHHLINDFTIKQMRQGAFLVNAARGGLVDEKALA
QALKEGRIRGAALDVHESEPFSFAQGPLKDAPNLICTPHTAWYSEQASLE
MREAAATEIRRAITGRIPESLRNCVNKEFF
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 chain4lcj 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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PDB4lcj Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		Y82 H83 I104 G105 S106 G107 R272 H321 W324
Binding residue
(residue number reindexed from 1)		Y50 H51 I72 G73 S74 G75 R240 H289 W292
Annotation score1
Binding affinityBindingDB: IC50=300000nM,Kd=2.960e+6nM
Enzymatic activity
Catalytic site (original residue number in PDB) A130 R272 D296 E301 H321
Catalytic site (residue number reindexed from 1) A98 R240 D264 E269 H289
Enzyme Commision number ?
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:4lcj, PDBe:4lcj, PDBj:4lcj
PDBsum4lcj
PubMed24657618
UniProtP56545|CTBP2_HUMAN C-terminal-binding protein 2 (Gene Name=CTBP2)

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