Structure of PDB 8uvo Chain B Binding Site BS03

Receptor Information
>8uvo Chain B (length=549) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGT
GKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPA
IIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNR
PNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQV
ANETHGHVGADLAALCSEAALQAIRKKMDIDAEVMNSLAVTMDDFRWALS
QSNPSALRETVVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFG
MTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLTMWFGESEA
NVREIFDKARQAAPCVLFFDELDSIAKARGGNIGDGGGAADRVINQILTE
MDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAIL
KANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAIRESIESEI
RRERERQTNPSDPVPEIRRDHFEEAMRFARRSVSDNDIRKYEMFAQTLQ
Ligand information
Ligand IDXNU
InChIInChI=1S/C26H29F2N5O2S/c1-3-5-6-7-14-36-26-32-31-24(33(26)20-11-9-12-29-17-20)18-35-23-16-21(27)19(15-22(23)28)10-8-13-30-25(34)4-2/h9,11-12,15-17H,3-7,13-14,18H2,1-2H3,(H,30,34)
InChIKeyUTKQBJRDKCNYBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#CCNC(=O)CC)F
ACDLabs 12.01CCC(=O)NCC#Cc1cc(F)c(cc1F)OCc1nnc(SCCCCCC)n1c1cnccc1
CACTVS 3.385CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3
FormulaC26 H29 F2 N5 O2 S
NameN-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain8uvo Chain B Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8uvo Mechanism of allosteric inhibition of human p97/VCP ATPase and its disease mutant by triazole inhibitors.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		V493 V497 L504 P510 S511 K512 C535 C572 K615 N616 F618
Binding residue
(residue number reindexed from 1)		V286 V290 L297 P303 S304 K305 C328 C365 K408 N409 F411
Annotation score1
External links
PDB RCSB:8uvo, PDBe:8uvo, PDBj:8uvo
PDBsum8uvo
PubMed39122922
UniProtP55072|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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