Structure of PDB 8uvp Chain F Binding Site BS02

Receptor Information

>8uvp Chain F (length=555) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ESLNEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYG
PPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEK
NAPAIIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMA
ATNRPNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVD
LEQVANETHGHVGADLAALCSEAALQAIRKKMDLIDLEDETIDAEVMNSL
AVTMDDFRWALSQSNPSALRETVVEVPQVTWEDIGGLEDVKRELQELVQY
PVEHPDKFLKFGMTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGP
ELLTMWFGESEANVREIFDKARQAAPCVLFFDELDSIAKARGGNIGDGGG
AADRVINQILTEMDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYI
PLPDEKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRAC
KLAIRESIESEIRRERERQDPVPEIRRDHFEEAMRFARRSVSDNDIRKYE
MFAQT

Ligand information

Ligand ID

ADP

InChI

InChI=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

InChIKey

XTWYTFMLZFPYCI-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(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 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

Formula

C10 H15 N5 O10 P2

Name

ADENOSINE-5'-DIPHOSPHATE

PDB chain

8uvp Chain F Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8uvp Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Resolution	3.6 Å
Binding residue (original residue number in PDB)	I479 G521 G523 K524 T525 D577 I656
Binding residue (residue number reindexed from 1)	I284 G326 G328 K329 T330 D382 I461
Annotation score	5

External links

PDB	RCSB:8uvp, PDBe:8uvp, PDBj:8uvp
PDBsum	8uvp
PubMed	39122922
UniProt	P55072\|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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