Structure of PDB 6pen Chain B Binding Site BS02

Receptor Information
>6pen Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLANLIMNEIVDNGTAVKFDDIAGQDLAKQALQEIVILPSLRPELFTGLR
APARGLLLFGPPGNGKTMLAKAVAAESNATFFNISAASLTSKYVGEGEKL
VRALFAVARELQPSIIFIDEVDSLLCERREGEHDASRRLKTEFLIEFDGV
QSAGDDRVLVMGATNRPQELDEAVLRRFIKRVYVSLPNEETRLLLLKNLL
CKQGSPLTQKELAQLARMTDGYSGSDLTALAKDAALGPIRELKPEQVKNM
SASEMRNIRLSDFTESLKKIKRSVSPQTLEAYIRWNKD
Ligand information
Ligand IDADP
InChIInChI=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
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6pen Chain B Residue 701 [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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PDB6pen Structure of spastin bound to a glutamate-rich peptide implies a hand-over-hand mechanism of substrate translocation.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		G385 N386 T389 M390 L517 G546 S547
Binding residue
(residue number reindexed from 1)		G63 N64 T67 M68 L195 G224 S225
Annotation score5
Enzymatic activity
Enzyme Commision number 5.6.1.1: microtubule-severing ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008568 microtubule severing ATPase activity
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:6pen, PDBe:6pen, PDBj:6pen
PDBsum6pen
PubMed31767681
UniProtQ9UBP0|SPAST_HUMAN Spastin (Gene Name=SPAST)

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