Structure of PDB 8uvp Chain B Binding Site BS01

Receptor Information

>8uvp Chain B (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 B 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	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)	I206 T249 G250 K251 T252 L253 I380 H384 G408 A409
Binding residue (residue number reindexed from 1)	I11 T54 G55 K56 T57 L58 I185 H189 G213 A214
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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