Structure of PDB 3cf0 Chain E Binding Site BS01

Receptor Information
>3cf0 Chain E (length=281) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALRETVVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSK
GVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLTMWFGESEANVREI
FDKARQAAPCVLFFDELDSIAKARGGNIGDGGGAADRVINQILTEMDGMS
TKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLR
KSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAIRESIESEIVPEIR
RDHFEEAMRFARRSVSDNDIRKYEMFAQTLQ
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3cf0 Chain E Residue 900 [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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PDB3cf0 Improved Structures of Full-Length p97, an AAA ATPase: Implications for Mechanisms of Nucleotide-Dependent Conformational Change.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G480 G521 C522 G523 K524 T525 L526 I656 G684 A685 T688
Binding residue
(residue number reindexed from 1)		G18 G59 C60 G61 K62 T63 L64 I194 G222 A223 T226
Annotation score5
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:3cf0, PDBe:3cf0, PDBj:3cf0
PDBsum3cf0
PubMed18462676
UniProtQ01853|TERA_MOUSE Transitional endoplasmic reticulum ATPase (Gene Name=Vcp)

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