Structure of PDB 4ybm Chain B Binding Site BS02

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 1102 [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)		L922 A923 V928 P929 F979 N980 V986
Binding residue
(residue number reindexed from 1)		L86 A87 V92 P93 F143 N144 V150
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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