Structure of PDB 7ssk Chain A Binding Site BS03

Receptor Information
>7ssk Chain A (length=482) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKSP
MDLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKLS
EVFEQEIDPVMQSLGYCCGRKLEFSPQTLDPELFVECTECGRKMHQICVL
HHEIIWPAGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFL
RRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKAL
FAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLR
TAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKP
KRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDSAKELPYFEGDFWPNVL
EESILYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDA
FLTLARDKHLEFSSLRRAQWSTMCMLVELHTQ
Ligand information
Ligand IDC3I
InChIInChI=1S/C22H26N2O3/c1-24(16-20(25)23-18-10-12-19(27-2)13-11-18)21(26)22(14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,23,25)
InChIKeyDKCHMKRLQSFONS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(NC(=O)CN(C)C(=O)C2(CCCC2)c3ccccc3)cc1
ACDLabs 12.01O=C(N(C)CC(=O)Nc1ccc(OC)cc1)C1(CCCC1)c1ccccc1
OpenEye OEToolkits 2.0.7CN(CC(=O)Nc1ccc(cc1)OC)C(=O)C2(CCCC2)c3ccccc3
FormulaC22 H26 N2 O3
NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
ChEMBLCHEMBL1700017
DrugBank
ZINCZINC000006875418
PDB chain7ssk Chain A Residue 1704 [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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PDB7ssk Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		L1398 D1399 S1400 Y1414 P1440 H1451 Q1455 I1457 P1458 W1466
Binding residue
(residue number reindexed from 1)		L288 D289 S290 Y304 P330 H341 Q345 I347 P348 W356
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:7ssk, PDBe:7ssk, PDBj:7ssk
PDBsum7ssk
PubMed36302181
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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