Structure of PDB 7lje Chain C Binding Site BS01

Receptor Information
>7lje Chain C (length=319) 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
FKQATEDRLTSAKELPYFEGDFWPNVLEESIKELEQDLSQKLYATMEKHK
EVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDRHLEFS
SLRRAQWSTGCMLVELHTQ
Ligand information
Ligand IDY2P
InChIInChI=1S/C29H27F5N6O4/c1-16(29(32,33)34)39(12-17-3-6-20(30)7-4-17)25(42)15-40-26(43)28(37-27(40)44)10-23(31)21-9-18(5-8-22(21)28)19-11-36-38(13-19)14-24(41)35-2/h3-9,11,13,16,23H,10,12,14-15H2,1-2H3,(H,35,41)(H,37,44)/t16-,23+,28-/m0/s1
InChIKeySWXCHCQCWFXILM-DAXQEMQKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC)F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F)F)=O
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)[C@@]3(C[C@H](c4c3ccc(c4)c5cnn(c5)CC(=O)NC)F)NC2=O
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)C3(CC(c4c3ccc(c4)c5cnn(c5)CC(=O)NC)F)NC2=O
CACTVS 3.385CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[CH](F)C[C]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[CH](C)C(F)(F)F)C4=O
CACTVS 3.385CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)C(F)(F)F)C4=O
FormulaC29 H27 F5 N6 O4
Name2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide
ChEMBLCHEMBL4787599
DrugBank
ZINC
PDB chain7lje Chain C 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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PDB7lje Discovery of spirohydantoins as selective, orally bioavailable inhibitors of p300/CBP histone acetyltransferases.
Resolution2.607 Å
Binding residue
(original residue number in PDB)		F1374 L1398 D1399 S1400 Y1414 P1440 E1442 G1443 D1444 Y1446 H1451 Q1455 I1457 P1458 R1462 W1466 Y1467
Binding residue
(residue number reindexed from 1)		F88 L112 D113 S114 Y128 P154 E156 G157 D158 Y160 H165 Q169 I171 P172 R176 W180 Y181
Annotation score1
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:7lje, PDBe:7lje, PDBj:7lje
PDBsum7lje
PubMed33631370
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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