Structure of PDB 7qzi Chain A Binding Site BS01

Receptor Information
>7qzi Chain A (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRHR
LSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEE
FY
Ligand information
Ligand IDGHL
InChIInChI=1S/C22H33N5O2S/c1-7-15-18(14(3)28)13(2)25-19(15)16-11-30-21(26-16)27-9-8-23-10-17(27)20(29)24-12-22(4,5)6/h11,17,23,25H,7-10,12H2,1-6H3,(H,24,29)/t17-/m1/s1
InChIKeyBIQUDHDFGPBAHX-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCC(C)(C)C
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCC(C)(C)C)C)C(=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCC(C)(C)C
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCC(C)(C)C)C)C(=O)C
FormulaC22 H33 N5 O2 S
Name(2~{R})-~{N}-(2,2-dimethylpropyl)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7qzi 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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PDB7qzi Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		P1817 V1822 Y1830 F1872 N1873
Binding residue
(residue number reindexed from 1)		P21 V26 Y34 F76 N77
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7qzi, PDBe:7qzi, PDBj:7qzi
PDBsum7qzi
PubMed36105334
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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