Structure of PDB 4ybs Chain A Binding Site BS03

Receptor Information
>4ybs Chain A (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 ID4BK
InChIInChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3
InChIKeyQYVGOEVQCUQELI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1nc(n(c1)C)C)Nc3cc4c(cc3Oc2cccc(OCC(C)C)c2)N(C(=O)N4C)C
OpenEye OEToolkits 1.9.2Cc1nc(cn1C)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC(C)C)N(C(=O)N3C)C
CACTVS 3.385CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1
FormulaC24 H29 N5 O5 S
NameN-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
ChEMBLCHEMBL3774507
DrugBank
ZINCZINC000263620961
PDB chain4ybs 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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PDB4ybs Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		A923 F924 V928 F979 N980 E985 V986
Binding residue
(residue number reindexed from 1)		A95 F96 V100 F151 N152 E157 V158
Annotation score1
Binding affinityMOAD: ic50=0.057uM
PDBbind-CN: -logKd/Ki=7.24,IC50=0.057uM
BindingDB: EC50=1300nM,IC50=<10nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4ybs, PDBe:4ybs, PDBj:4ybs
PDBsum4ybs
PubMed26061247
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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