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Receptor Information

>6sqe Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKN
PMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKL
AEVFEQEIDPVMQSLG

Ligand ID

LSZ

InChI

InChI=1S/C32H36N6O5/c1-5-42-29-8-6-22(21(2)39)19-28(29)34-31(40)24-16-23(27-10-11-37(4)35-27)17-25(18-24)33-32(41)30-9-7-26(43-30)20-38-14-12-36(3)13-15-38/h6-11,16-19H,5,12-15,20H2,1-4H3,(H,33,41)(H,34,40)

InChIKey

UOPWJMNPOBVGRX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1NC(=O)c2cc(cc(c2)NC(=O)c3ccc(o3)CN4CCN(CC4)C)c5ccn(n5)C)C(=O)C
CACTVS 3.385	CCOc1ccc(cc1NC(=O)c2cc(NC(=O)c3oc(CN4CCN(C)CC4)cc3)cc(c2)c5ccn(C)n5)C(C)=O

Formula

C32 H36 N6 O5

Name

~{N}-[3-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-5-(1-methylpyrazol-3-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

ChEMBL

DrugBank

ZINC

PDB chain

6sqe Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6sqe Crystal structure of CREBBP bromodomain complexed with KD341
Resolution	1.506 Å
Binding residue (original residue number in PDB)	L1109 P1110 Q1113 V1115 L1120 N1168 R1173 V1174
Binding residue (residue number reindexed from 1)	L28 P29 Q32 V34 L39 N87 R92 V93
Annotation score	1

Enzyme Commision number

2.3.1.-
2.3.1.48: histone acetyltransferase.

	Molecular Function
GO:0004402	histone acetyltransferase activity

	Biological Process
GO:0006355	regulation of DNA-templated transcription

PDB	RCSB:6sqe, PDBe:6sqe, PDBj:6sqe
PDBsum	6sqe
PubMed
UniProt	Q92793\|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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Structure of PDB 6sqe Chain A Binding Site BS01