Structure of PDB 4ybm Chain B Binding Site BS01

Receptor Information
>4ybm Chain B (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDLS
KPEVEYDCDAPVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTVPDYY
KIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFNEPDSEV
ANAGIKLENYFEELLKNLYP
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)		Y936 T947 R951 M958
Binding residue
(residue number reindexed from 1)		Y100 T111 R115 M122
Annotation score1
Binding affinityMOAD: ic50=0.14uM
PDBbind-CN: -logKd/Ki=6.85,IC50=0.14uM
BindingDB: 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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