Structure of PDB 6g2w Chain A Binding Site BS02

Receptor Information
>6g2w Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFY
GPPGCGKTLLAKAIANECQANFISIKGPELLTSEANVREIFDKARQAAPC
VLFFDELDSIAKAADRVINQILTEMDGMSTKKNVFIIGATNRPDIIDPAI
LRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFS
GADLTEICQRACKLAIRESIESEIRREREPVPEIRRDHFEEAMRFARRSV
SDNDIRKYEMFAQTLQ
Ligand information
Ligand IDAWD
InChIInChI=1S/C12H16FN3O/c1-15-6-8-16(9-7-15)12(17)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H,14,17)
InChIKeyMDBPFVSVLGYVCQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccc(F)cc2
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C(=O)Nc2ccc(cc2)F
FormulaC12 H16 F N3 O
Name~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide
ChEMBLCHEMBL4514548
DrugBank
ZINCZINC000000386890
PDB chain6g2w Chain A Residue 809 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g2w Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding.
Resolution2.678 Å
Binding residue
(original residue number in PDB)		R625 D627 K754 Y755
Binding residue
(residue number reindexed from 1)		R142 D144 K257 Y258
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.6: vesicle-fusing ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:6g2w, PDBe:6g2w, PDBj:6g2w
PDBsum6g2w
PubMed31701538
UniProtP55072|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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