Structure of PDB 5vc7 Chain E Binding Site BS01

Receptor Information
>5vc7 Chain E (length=544) Species: 273075 (Thermoplasma acidophilum DSM 1728) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVSRISYEDIGGLSEQLGKIREMIELPLKHPELFERLGITPPKGVILYGP
PGTGKTLIARAVANESGANFLSINGPEIMSKYYGQSEQKLREIFSKAEET
APSIIFIDEIDSIAPKREEVQGEVERRVVAQLLTLMDGMKERGHVIVIGA
TNRIDAIDPALRRPGRFDREIEIGVPDRNGRKEILMIHTRNMPLGMSEEE
KNKFLEEMADYTYGFVGADLAALVRESAMNALRRYLPEIDLDKPIPTEIL
EKMVVTEDDFKNALKSIEPSSLREVMVEVPNVHWDDIGGLEDVKREIKET
VELPLLKPDVFKRLGIRPSKGFLLYGPPGVGKTLLAKAVATESNANFISI
KGPEVLSKWVGESEKAIREIFKKAKQVAPAIVFLDEIDSIAPRRGTTSDS
GVTERIVNQLLTSLDGIEVMNGVVVIGATNRPDIMDPALLRAGRFDKLIY
IPPPDKEARLSILKVHTKNMPLAPDVDLNDIAQRTEGYVGADLENLCREA
GMNAYRENPDATSVSQKNFLDALKTIRPSVDEEVIKFYRTLSET
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5vc7 Chain E Residue 801 [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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PDB5vc7 Structure of a AAA+ unfoldase in the process of unfolding substrate.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		D191 I192 G193 G234 T235 G236 K237 T238 L239 I366 H370 G399
Binding residue
(residue number reindexed from 1)		D9 I10 G11 G52 T53 G54 K55 T56 L57 I184 H188 G217
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K237 T238 D290 N334 K443 K514 T515 D567 E568 D597 A673
Catalytic site (residue number reindexed from 1) K55 T56 D108 N152 K261 K332 T333 D385 E386 D415 A491
Enzyme Commision number ?
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:5vc7, PDBe:5vc7, PDBj:5vc7
PDBsum5vc7
PubMed28390173
UniProtO05209|VAT_THEAC VCP-like ATPase (Gene Name=vat)

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