Structure of PDB 4yat Chain A Binding Site BS03

Receptor Information
>4yat Chain A (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDL
SKPEVEYDKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPLTV
PDYYKIIKNPMDLSTIKKRLQEDSMYSKPEDFVADFRLIFQNCAEFNEPD
SEVANAGIKLENYFEELLKNLYP
Ligand information
Ligand ID4A8
InChIInChI=1S/C16H17N3O4S/c1-18-14-9-4-11(10-15(14)19(2)16(18)20)17-24(21,22)13-7-5-12(23-3)6-8-13/h4-10,17H,1-3H3
InChIKeyCXVPOMVKVCGHLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1c2ccc(cc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3)OC
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)Nc2ccc3c(c2)N(C(=O)N3C)C
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2ccc3N(C)C(=O)N(C)c3c2
FormulaC16 H17 N3 O4 S
NameN-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide
ChEMBLCHEMBL1557110
DrugBank
ZINCZINC000001060053
PDB chain4yat Chain A Residue 1103 [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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PDB4yat Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		L922 A923 F924 V928 P929 N980
Binding residue
(residue number reindexed from 1)		L90 A91 F92 V96 P97 N147
Annotation score1
Binding affinityMOAD: ic50=9.3uM
PDBbind-CN: -logKd/Ki=5.03,IC50=9.3uM
BindingDB: IC50=9300nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4yat, PDBe:4yat, PDBj:4yat
PDBsum4yat
PubMed26061247
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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