Structure of PDB 8uv2 Chain E Binding Site BS01

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 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

8uv2 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	8uv2 Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Resolution	3.23 Å
Binding residue (original residue number in PDB)	I206 P247 G248 T249 G250 K251 T252 L253 H384 G408 A409
Binding residue (residue number reindexed from 1)	I185 P226 G227 T228 G229 K230 T231 L232 H363 G387 A388
Annotation score	5

External links

PDB	RCSB:8uv2, PDBe:8uv2, PDBj:8uv2
PDBsum	8uv2
PubMed	39122922
UniProt	P55072\|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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