Structure of PDB 6p10 Chain B Binding Site BS01

Receptor Information
>6p10 Chain B (length=281) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVEQKLVQLILDEIVEGGAKVEWTDIAGQDVAKQALQEMVILPSVRPELF
TGLRAPAKGLLLFGPPGCGKTLLARAVATECSATFLNISAASLTSKYGEK
LVRALFAVARHMQPSIIFIDEVDSLLSRRLKTEFLVEFDGLPPDGDRIVV
LAATNRPQELDEAALRRFTKRVYVSLPDEQTRELLLNRLLQKQGSPLDTE
ALRRLAKITDGYSGSDLTALAKDAALEPIRELNVEQVKCLDISAMRAITE
QDFHSSLKRIRRSVAPQSLNSYEKWSQDYGD
Ligand information
Ligand IDSKE
InChIInChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
InChIKeyKDKUVYLMPJIGKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
ACDLabs 12.01O=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
FormulaC15 H12 F2 N6 O3 S
Name4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide
ChEMBLCHEMBL191003
DrugBank
ZINCZINC000003938688
PDB chain6p10 Chain B 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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PDB6p10 Analyzing Resistance to Design Selective Chemical Inhibitors for AAA Proteins.
Resolution2.301 Å
Binding residue
(original residue number in PDB)		D484 I485 A486 G526 C527 G528 L531 L659 G688 T692
Binding residue
(residue number reindexed from 1)		D25 I26 A27 G67 C68 G69 L72 L185 G214 T218
Annotation score1
Binding affinityMOAD: ic50=6uM
PDBbind-CN: -logKd/Ki=5.22,IC50=6.0uM
Enzymatic activity
Enzyme Commision number 5.6.1.1: microtubule-severing ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:6p10, PDBe:6p10, PDBj:6p10
PDBsum6p10
PubMed31257183
UniProtQ8I0P1|SPAST_DROME Spastin (Gene Name=spas)

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