Structure of PDB 4zql Chain B Binding Site BS03

Receptor Information
>4zql Chain B (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNEDWCAVCQNGGELLCCEKCPKVFHLSCHVPTLTNFPSGEWICTFCRDL
SKPEVEYDCDAKKTEGLVKLTPIDKRKCERLLLFLYCHEMSLAFQDPVPL
TVPDYYKIIKNPMDLSTIKKRLQEDYSMYSKPEDFVADFRLIFQNCAEFN
EPDSEVANAGIKLENYFEELLKNLYP
Ligand information
Ligand ID4QH
InChIInChI=1S/C24H25N3O7S/c1-26-19-13-18(25-35(29,30)17-10-11-21(32-4)23(12-17)33-5)22(14-20(19)27(2)24(26)28)34-16-8-6-15(31-3)7-9-16/h6-14,25H,1-5H3
InChIKeyKNVIUMWNYXDULF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)cc1
OpenEye OEToolkits 1.9.2CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccc(c(c4)OC)OC
ACDLabs 12.01COc1cc(ccc1OC)S(=O)(Nc3cc2c(N(C(N2C)=O)C)cc3Oc4ccc(OC)cc4)=O
FormulaC24 H25 N3 O7 S
Name3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
ChEMBLCHEMBL3769965
DrugBank
ZINC
PDB chain4zql Chain B 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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PDB4zql Crystal structure of TRIM24 with 3,4-dimethoxy-N-(6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzenesulfonamide inhibitor
Resolution1.79 Å
Binding residue
(original residue number in PDB)		A923 F924 V928 F979 N980
Binding residue
(residue number reindexed from 1)		A93 F94 V98 F149 N150
Annotation score1
Binding affinityBindingDB: IC50=750nM,Kd=222nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4zql, PDBe:4zql, PDBj:4zql
PDBsum4zql
PubMed
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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