Structure of PDB 8uvq Chain E Binding Site BS01

Receptor Information

>8uvq Chain E (length=746) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIV
LSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDD
TVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVHGGMRAVEFKVVETDPS
PYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVE
LPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLING
PEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVE
RRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFGRFDREVDIGI
PDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADLAALCSEAALQ
AIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNPSALRETVVEV
PQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFYGPPG
CGKTLLAKAIANECQANFISIKGPELLTMWFGESEANVREIFDKARQAAP
CVLFFDELDSIAKARGGNIGDGGGAADRVINQILTEMDGMSTKKNVFIIG
ATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVD
LEFLAKMTNGFSGADLTEICQRACKLAIRESIESEIRRERERQTNPSEDD
PVPEIRRDHFEEAMRFARRSVSDNDIRKYEMFAQTLQQSRGFGSFR

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

8uvq Chain E Residue 901 [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	8uvq Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Resolution	3.42 Å
Binding residue (original residue number in PDB)	G207 G248 T249 G250 T252 L253 H384 A409
Binding residue (residue number reindexed from 1)	G186 G227 T228 G229 T231 L232 H363 A388
Annotation score	5

External links

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

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