Structure of PDB 9boq Chain E Binding Site BS01

Receptor Information

>9boq Chain E (length=736) 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
CVLFFDELDSIAKARGGGGAADRVINQILTEMDGMSTKKNVFIIGATNRP
DIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVDLEFLA
KMTNGFSGADLTEICQRACKLAIRESIESEIRRERERPVPEIRRDHFEEA
MRFARRSVSDNDIRKYEMFAQTLQQSRGFGSFRFPS

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

9boq 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	9boq Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Resolution	3.33 Å
Binding residue (original residue number in PDB)	I206 G248 T249 G250 T252 L253 I380 H384 G408 A409
Binding residue (residue number reindexed from 1)	I185 G227 T228 G229 T231 L232 I359 H363 G387 A388
Annotation score	5

External links

PDB	RCSB:9boq, PDBe:9boq, PDBj:9boq
PDBsum	9boq
PubMed	39122922
UniProt	P55072\|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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