Structure of PDB 7qyv Chain A Binding Site BS01

Receptor Information
>7qyv Chain A (length=103) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRH
RLSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWE
EFY
Ligand information
Ligand IDGJ4
InChIInChI=1S/C21H31N5O3S/c1-4-15-18(14(3)28)13(2)24-19(15)16-12-30-21(25-16)26-9-8-22-11-17(26)20(29)23-7-5-6-10-27/h12,17,22,24,27H,4-11H2,1-3H3,(H,23,29)/t17-/m1/s1
InChIKeyBZHIMJWVFLBIRF-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO)C)C(=O)C
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCCCCO)C)C(=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCCCO
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCCCO
FormulaC21 H31 N5 O3 S
Name(2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7qyv Chain A Residue 1901 [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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PDB7qyv Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		P1817 V1822 N1823 V1827 F1872 N1873 V1879
Binding residue
(residue number reindexed from 1)		P22 V27 N28 V32 F77 N78 V84
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7qyv, PDBe:7qyv, PDBj:7qyv
PDBsum7qyv
PubMed36105334
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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