Structure of PDB 4yc9 Chain A Binding Site BS03

Receptor Information
>4yc9 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 ID4C1
InChIInChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3
InChIKeyHYQBRUSSCIAOOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1cc(OC)c(OC)cc1)Nc3cc4c(cc3Oc2cc(OCCC)cc(OCCCCN(C)C)c2)N(C(=O)N4C)C
OpenEye OEToolkits 1.9.2CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCCN(C)C
CACTVS 3.385CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
FormulaC32 H42 N4 O8 S
NameN-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
ChEMBLCHEMBL3774575
DrugBank
ZINCZINC000263620539
PDB chain4yc9 Chain A 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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PDB4yc9 Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A923 F924 Q925 D926 V928 V932 F979 N980
Binding residue
(residue number reindexed from 1)		A97 F98 Q99 D100 V102 V106 F153 N154
Annotation score1
Binding affinityMOAD: Kd=1.3nM
PDBbind-CN: -logKd/Ki=8.89,Kd=1.3nM
BindingDB: Kd=31nM,IC50=7.6nM,EC50=50nM
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
External links
PDB RCSB:4yc9, PDBe:4yc9, PDBj:4yc9
PDBsum4yc9
PubMed26061247
UniProtO15164|TIF1A_HUMAN Transcription intermediary factor 1-alpha (Gene Name=TRIM24)

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