Structure of PDB 4yab Chain A Binding Site BS03

Receptor Information
>4yab Chain A (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRD
LSKPEVEYDCDAKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPV
PLTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAE
FNEPDSEVANAGIKLENYFEELLKNLYP
Ligand information
Ligand ID4CN
InChIInChI=1S/C13H12N2OS/c1-8-14-11(7-17-8)9-3-4-12-10(5-9)6-13(16)15(12)2/h3-5,7H,6H2,1-2H3
InChIKeyZBEXFNOIOKBKIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)Cc2cc(ccc12)c3csc(C)n3
ACDLabs 12.01Cc1scc(n1)c3cc2CC(N(c2cc3)C)=O
OpenEye OEToolkits 1.9.2Cc1nc(cs1)c2ccc3c(c2)CC(=O)N3C
FormulaC13 H12 N2 O S
Name1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one
ChEMBLCHEMBL3775440
DrugBank
ZINCZINC000008270331
PDB chain4yab Chain A Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yab Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A923 V928 V932 N980
Binding residue
(residue number reindexed from 1)		A95 V100 V104 N152
Annotation score1
Binding affinityMOAD: ic50=8.5uM
PDBbind-CN: -logKd/Ki=5.07,IC50=8.5uM
BindingDB: IC50=8500nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4yab, PDBe:4yab, PDBj:4yab
PDBsum4yab
PubMed26061247
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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