Structure of PDB 6p13 Chain B Binding Site BS01

Receptor Information
>6p13 Chain B (length=280) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVEQKLVQLILDEIVEGGAKVEWTDIAGQDVAKQALQEMVILPSVRPELF
TGLRAPAKGLLLFGPPGNGKTLLARAVATECSATFLNISAASLTSKYVGE
KLVRALFAVARHMQPSIIFIDEVDSLLSRRLKTEFLVEFDGLPDRIVVLA
ATNRPQELDEAALRRFTKRVYVSLPDEQTRELLLNRLLQKQGSPLDTEAL
RRLAKITDGYSGSDLAALAKDAALEPIRELNVEQVKCLDISAMRAITEQD
FHSSLKRIRRSVAPQSLNSYEKWSQDYGDI
Ligand information
Ligand IDNKY
InChIInChI=1S/C18H17FN6O3/c1-21-15(26)10-5-3-6-11(9-10)22-18-23-17(20)25(24-18)16(27)14-12(19)7-4-8-13(14)28-2/h3-9H,1-2H3,(H,21,26)(H3,20,22,23,24)
InChIKeyIKMWNWITXAECMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(C(=O)NC)cccc1Nc3nc(n(C(c2c(cccc2OC)F)=O)n3)N
CACTVS 3.385CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=O)c3c(F)cccc3OC)c1
OpenEye OEToolkits 2.0.7CNC(=O)c1cccc(c1)Nc2nc(n(n2)C(=O)c3c(cccc3F)OC)N
FormulaC18 H17 F N6 O3
Name3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide
ChEMBL
DrugBank
ZINC
PDB chain6p13 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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PDB6p13 Analyzing Resistance to Design Selective Chemical Inhibitors for AAA Proteins.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D484 I485 A486 Q488 N527 L531 S649 L650 P651 T655 L659 G688 S689
Binding residue
(residue number reindexed from 1)		D25 I26 A27 Q29 N68 L72 S173 L174 P175 T179 L183 G212 S213
Annotation score1
Binding affinityMOAD: ic50=0.22uM
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:6p13, PDBe:6p13, PDBj:6p13
PDBsum6p13
PubMed31257183
UniProtQ8I0P1|SPAST_DROME Spastin (Gene Name=spas)

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