Structure of PDB 4yab Chain B Binding Site BS03

Receptor Information

>4yab Chain B (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDL
SKPEVEYDKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTV
PDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFNEP
DSEVANAGIKLENYFEELLKNLYP

Ligand information

Ligand ID

4CN

InChI

InChI=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

InChIKey

ZBEXFNOIOKBKIV-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CN1C(=O)Cc2cc(ccc12)c3csc(C)n3
ACDLabs 12.01	Cc1scc(n1)c3cc2CC(N(c2cc3)C)=O
OpenEye OEToolkits 1.9.2	Cc1nc(cs1)c2ccc3c(c2)CC(=O)N3C

Formula

C13 H12 N2 O S

Name

1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one

PDB chain

4yab Chain B Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4yab Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	A923 F924 V928 P929 V932 N980
Binding residue (residue number reindexed from 1)	A91 F92 V96 P97 V100 N148
Annotation score	1
Binding affinity	MOAD: 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
PDBsum	4yab
PubMed	26061247
UniProt	O15164\|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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