Structure of PDB 4ybm Chain A Binding Site BS03

Receptor Information
>4ybm Chain A (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDL
SKPEVEYDCDAPKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVP
LTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEF
NEPDSEVANAGIKLENYFEELLKNLYP
Ligand information
Ligand ID4BJ
InChIInChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3
InChIKeyOVQRUFSHJHJYMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1c2cc(c(cc2N(C1=O)C)Oc3cccc(c3)OCc4ccccc4)NS(=O)(=O)c5ccc(c(c5)OC)OC
CACTVS 3.385COc1ccc(cc1OC)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OCc5ccccc5)c4
ACDLabs 12.01O=S(=O)(c1cc(OC)c(OC)cc1)Nc4cc5c(cc4Oc3cccc(OCc2ccccc2)c3)N(C(=O)N5C)C
FormulaC30 H29 N3 O7 S
NameN-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide
ChEMBLCHEMBL3775263
DrugBank
ZINCZINC000263620865
PDB chain4ybm Chain B Residue 1101 [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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PDB4ybm Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		A923 F924 V928 P929 F979 N980 E985
Binding residue
(residue number reindexed from 1)		A94 F95 V99 P100 F150 N151 E156
Annotation score1
Binding affinityBindingDB: EC50=3900nM,IC50=140nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4ybm, PDBe:4ybm, PDBj:4ybm
PDBsum4ybm
PubMed26061247
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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