Structure of PDB 5ci9 Chain A Binding Site BS02

Receptor Information
>5ci9 Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQLEIQVALNFIISYLYNKLPRRRVNIFGEELERLLKKKYEGHWYPEKP
YKGSGFRCIHIGEKVDPVIEQASKESGLDIDDVRGNLPQDLSVWIDPFEV
SYQIGEKGPVKVLYVD
Ligand information
Ligand ID549
InChIInChI=1S/C11H12N2O2/c1-7(2)13-6-12-9-5-8(11(14)15)3-4-10(9)13/h3-7H,1-2H3,(H,14,15)
InChIKeySQIQIYYPWAELAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)n1cnc2c1ccc(c2)C(=O)O
CACTVS 3.385CC(C)n1cnc2cc(ccc12)C(O)=O
ACDLabs 12.01C(n2c1ccc(C(O)=O)cc1nc2)(C)C
FormulaC11 H12 N2 O2
Name1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid
ChEMBLCHEMBL382863
DrugBank
ZINCZINC000002576060
PDB chain5ci9 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ci9 Structural basis for inhibition of the Tob-CNOT7 interaction by a fragment screening approach
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H59 K63
Binding residue
(residue number reindexed from 1)		H60 K64
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003714 transcription corepressor activity
GO:0005515 protein binding
GO:0030971 receptor tyrosine kinase binding
GO:0046332 SMAD binding
Biological Process
GO:0008285 negative regulation of cell population proliferation
GO:0010468 regulation of gene expression
GO:0017148 negative regulation of translation
GO:0030514 negative regulation of BMP signaling pathway
GO:0045668 negative regulation of osteoblast differentiation
GO:0045892 negative regulation of DNA-templated transcription
GO:0060212 negative regulation of nuclear-transcribed mRNA poly(A) tail shortening
GO:0060213 positive regulation of nuclear-transcribed mRNA poly(A) tail shortening
GO:0060390 regulation of SMAD protein signal transduction
GO:1900153 positive regulation of nuclear-transcribed mRNA catabolic process, deadenylation-dependent decay
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0030014 CCR4-NOT complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ci9, PDBe:5ci9, PDBj:5ci9
PDBsum5ci9
PubMed26518565
UniProtP50616|TOB1_HUMAN Protein Tob1 (Gene Name=TOB1)

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