Structure of PDB 4yax Chain B Binding Site BS03

Receptor Information
>4yax Chain B (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDL
SKPEVEYDCDAPKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPV
PLTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAE
FNEPDSEVANAGIKLENYFEELLKNLYP
Ligand information
Ligand ID4AE
InChIInChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-7-5-4-6-8-17)21(14-20(19)25(2)22(24)26)30-16-11-9-15(29-3)10-12-16/h4-14,23H,1-3H3
InChIKeyKQJPZLNOKCNFSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccccc4
CACTVS 3.385COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1
ACDLabs 12.01O=S(=O)(c1ccccc1)Nc3cc4c(cc3Oc2ccc(OC)cc2)N(C(=O)N4C)C
FormulaC22 H21 N3 O5 S
NameN-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
ChEMBLCHEMBL3770259
DrugBank
ZINC
PDB chain4yax Chain B Residue 1104 [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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PDB4yax Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		A923 V928 P929 F979 N980
Binding residue
(residue number reindexed from 1)		A95 V100 P101 F151 N152
Annotation score1
Binding affinityMOAD: ic50=1.5uM
BindingDB: IC50=730nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4yax, PDBe:4yax, PDBj:4yax
PDBsum4yax
PubMed26061247
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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