Structure of PDB 7wub Chain C Binding Site BS02

Receptor Information
>7wub Chain C (length=576) 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
ANETHGHVGADLAALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTM
DDFRWALSQSNPSALRETVVEVPQVTWEDIGGLEDVKRELQELVQYPVEH
PDKFLKFGMTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLT
MWFGESEANVREIFDKARQAAPCVLFFDELDSIAKARGGNIGDGGGAADR
VINQILTEMDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPD
EKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAI
RESIESEIRRERQTQTNPSAMEVEEDDPVPEIRRDHFEEAMRFARRSVSD
NDIRKYEMFAQTLQQSRGFGSFRFPS
Ligand information
Ligand IDY6Y
InChIInChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
InChIKeyUJGTUKMAJVCBIS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5
FormulaC27 H28 N4 O3 S2
Name3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
ChEMBLCHEMBL2311578
DrugBank
ZINCZINC000095598073
PDB chain7wub Chain C Residue 802 [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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PDB7wub Cryo-EM structure of dodecamer P97 at 2.99 Angstroms resolution
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V493 P496 V497 L504 G507 P510 K512 K615 N616
Binding residue
(residue number reindexed from 1)		V294 P297 V298 L305 G308 P311 K313 K416 N417
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.6: vesicle-fusing ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:7wub, PDBe:7wub, PDBj:7wub
PDBsum7wub
PubMed
UniProtP55072|TERA_HUMAN Transitional endoplasmic reticulum ATPase (Gene Name=VCP)

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