Structure of PDB 5kj2 Chain A Binding Site BS01

Receptor Information
>5kj2 Chain A (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVK
PGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCP
PPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIW
ACPPSEGDDYIFHCHPPDQKIPKPKRLQEWYKKMLDKAVSERIVHDYKDI
FKQATEDRLTSAKELPYFEGDFWPNVLEESIKELEQKTSKDLSQKLYATM
EKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDRH
LEFSSLRRAQWSTGCMLVELHTQ
Ligand information
Ligand ID6TF
InChIInChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-5-17(26)6-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-11-18(7-8-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24+/m0/s1
InChIKeyVRVJKILQRBSEAG-LFPIHBKWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)[C@]3(CCc4c3ccc(c4)NC(=O)NC)OC2=O
OpenEye OEToolkits 2.0.6CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)C3(CCc4c3ccc(c4)NC(=O)NC)OC2=O
CACTVS 3.385CNC(=O)Nc1ccc2c(CC[C]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[CH](C)C(F)(F)F)C3=O)c1
CACTVS 3.385CNC(=O)Nc1ccc2c(CC[C@@]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[C@@H](C)C(F)(F)F)C3=O)c1
ACDLabs 12.01c3cc4C1(C(N(C(=O)O1)CC(N(Cc2ccc(cc2)F)C(C)C(F)(F)F)=O)=O)CCc4cc3NC(NC)=O
FormulaC25 H24 F4 N4 O5
NameN-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide;
N-(4-fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-ozazolidine]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide
ChEMBLCHEMBL4282264
DrugBank
ZINC
PDB chain5kj2 Chain A Residue 1701 [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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PDB5kj2 Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F1374 L1398 D1399 S1400 Y1414 P1440 H1451 Q1455 I1457 P1458 R1462 L1463 W1466
Binding residue
(residue number reindexed from 1)		F88 L112 D113 S114 Y128 P154 H165 Q169 I171 P172 R176 L177 W180
Annotation score1
Binding affinityBindingDB: IC50=60nM
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kj2, PDBe:5kj2, PDBj:5kj2
PDBsum5kj2
PubMed28953875
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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