Structure of PDB 8uv2 Chain E Binding Site BS02

Receptor Information
>8uv2 Chain E (length=743) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIV
LSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDD
TVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPS
PYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVE
LPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLING
PEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVE
RRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFGRFDREVDIGI
PDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADLAALCSEAALQ
AIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNPSALRETVVEV
PQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFYGPPG
CGKTLLAKAIANECQANFISIKGPELLTMWFGESEANVREIFDKARQAAP
CVLFFDELDSIAKARGGNIGDGGGAADRVINQILTEMDGMSTKKNVFIIG
ATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVD
LEFLAKMTNGFSGADLTEICQRACKLAIRESIESEIRRERERQDPVPEIR
RDHFEEAMRFARRSVSDNDIRKYEMFAQTLQQSRGFGSFRFPS
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 chain8uv2 Chain E Residue 902 [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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PDB8uv2 Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Resolution3.23 Å
Binding residue
(original residue number in PDB)
G480 P520 G521 C522 G523 K524 T525 L526 I656 N660 G684 T688
Binding residue
(residue number reindexed from 1)
G459 P499 G500 C501 G502 K503 T504 L505 I635 N639 G663 T667
Annotation score5
External links
PDB RCSB:8uv2, PDBe:8uv2, PDBj:8uv2
PDBsum8uv2
PubMed39122922
UniProtP55072|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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