Structure of PDB 5r4v Chain A Binding Site BS01

Receptor Information
>5r4v Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand IDJMM
InChIInChI=1S/C13H16N2O3/c16-12(10-3-4-10)14-5-7-15(8-6-14)13(17)11-2-1-9-18-11/h1-2,9-10H,3-8H2
InChIKeySMBREKYBPARCFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(C1CC1)N2CCN(CC2)C(=O)c3occc3
ACDLabs 12.01C3N(C(=O)C1CC1)CCN(C(c2ccco2)=O)C3
OpenEye OEToolkits 2.0.6c1cc(oc1)C(=O)N2CCN(CC2)C(=O)C3CC3
FormulaC13 H16 N2 O3
Name[4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone
ChEMBLCHEMBL1330545
DrugBank
ZINCZINC000000970783
PDB chain5r4v Chain A Residue 1201 [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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PDB5r4v XChem fragment screen
Resolution1.29 Å
Binding residue
(original residue number in PDB)		V1008 V1018 Y1063 N1064
Binding residue
(residue number reindexed from 1)		V30 V40 Y85 N86
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5r4v, PDBe:5r4v, PDBj:5r4v
PDBsum5r4v
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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