Structure of PDB 7ss8 Chain A Binding Site BS03

Receptor Information
>7ss8 Chain A (length=484) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKSP
MDLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKLS
EVFEQEIDPVMQSLGYCCGRKLEFSPNDTLDPELFVECTECGRKMHQICV
LHHEIIWPAGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDF
LRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKA
LFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCL
RTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPK
PKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRSAKELPYFEGDFWPN
VLEESILYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGR
DAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQ
Ligand information
Ligand IDC0C
InChIInChI=1S/C26H30ClN3O3/c1-28-23(31)19-7-4-6-18(16-19)17-29-24(32)22-8-5-15-30(22)25(33)26(13-2-3-14-26)20-9-11-21(27)12-10-20/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3,(H,28,31)(H,29,32)/t22-/m1/s1
InChIKeyFKSCOWJURPRAGR-JOCHJYFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCc1cccc(c1)C(=O)NC)C1CCCN1C(=O)C1(CCCC1)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)CNC(=O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)Cl
CACTVS 3.385CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C3(CCCC3)c4ccc(Cl)cc4)c1
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)CNC(=O)C2CCCN2C(=O)C3(CCCC3)c4ccc(cc4)Cl
CACTVS 3.385CNC(=O)c1cccc(CNC(=O)[CH]2CCCN2C(=O)C3(CCCC3)c4ccc(Cl)cc4)c1
FormulaC26 H30 Cl N3 O3
Name1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide
ChEMBLCHEMBL5219712
DrugBank
ZINC
PDB chain7ss8 Chain A Residue 1705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ss8 Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L1398 D1399 S1400 Y1414 Y1446 H1451 Q1455 I1457 R1462 L1463 W1466
Binding residue
(residue number reindexed from 1)		L289 D290 S291 Y305 Y337 H342 Q346 I348 R353 L354 W357
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7ss8, PDBe:7ss8, PDBj:7ss8
PDBsum7ss8
PubMed36302181
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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