Structure of PDB 5lpm Chain A Binding Site BS01

Receptor Information

>5lpm Chain A (length=116) Species: 9606 (Homo sapiens)

SMIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKS
PMDLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKL
SEVFEQEIDPVMQSLG

Ligand information

• Ligand ID: 71Y
• InChI: InChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18-/m0/s1
• InChIKey: KVJAGYRUNZONPJ-WMZOPIPTSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: CCc1c(c([nH]c1C(=O)NC2c3cc(ccc3CCC2O)Cl)C)C(=O)C
  OpenEye OEToolkits 2.0.5: CCc1c(c([nH]c1C(=O)N[C@H]2c3cc(ccc3CC[C@@H]2O)Cl)C)C(=O)C
  CACTVS 3.385: CCc1c([nH]c(C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl)cc23
  CACTVS 3.385: CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@@H]2[C@@H](O)CCc3ccc(Cl)cc23
• Formula: C20 H23 Cl N2 O3
• Name: ~{N}-[(1~{S},2~{S})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole -2-carboxamide;
  I-p300
• PDB chain: 5lpm Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lpm Beyond the BET Family: Targeting CBP/p300 with 4-Acyl Pyrroles.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): P1074 V1079 D1080 L1084 Y1089 Y1131 N1132
• Binding residue (residue number reindexed from 1): P29 V34 D35 L39 Y44 Y86 N87
• Annotation score: 1
• Binding affinity: MOAD: Kd=2.77uM
  PDBbind-CN: -logKd/Ki=5.56,Kd=2.77uM

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

External links

• PDB: RCSB:5lpm, PDBe:5lpm, PDBj:5lpm
• PDBsum: 5lpm
• PubMed: 28766825
• UniProt: Q09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)