Structure of PDB 4yax Chain A Binding Site BS01

Receptor Information
>4yax Chain A (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRD
LSKPEVEYDCDAPSKKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQD
PVPLTVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNC
AEFNEPDSEVANAGIKLENYFEELLKNLYP
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 A 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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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)		L922 A923 V928 P929 V932 F979 N980 V986
Binding residue
(residue number reindexed from 1)		L96 A97 V102 P103 V106 F153 N154 V160
Annotation score1
Binding affinityMOAD: ic50=1.5uM
PDBbind-CN: -logKd/Ki=5.82,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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