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BioLiP

Structure of PDB 6p14 Chain A Binding Site BS01

Receptor Information
>6p14 Chain A (length=265) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVSVKEQKLVQLILDEIVEGGAKVEWTDIAGQDVAKQALQEMVILPSVRP
ELFTGLRAPAKGLLLFGPPGNGKTLLARAVATECSATFLNISKLVRALFA
VARHMQPSIIFIDEVDSLRLKTEFLVEFDGDRIVVLAATNRPQELDEAAL
RRFTKRVYVSLPDEQTRELLLNRLLQKQGSPLDTEALRRLAKITDGYSGS
DLAALAKDAALEPIRELNVEQVKCLDISAMRAITEQDFHSSLKRIRRSVA
PQSLNSYEKWSQDYG
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 chain6p14 Chain A Residue 804 [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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PDB6p14 Analyzing Resistance to Design Selective Chemical Inhibitors for AAA Proteins.
Resolution1.93001 Å
Binding residue
(original residue number in PDB)		A486 Q488 N527 L531 S649 L650 P651 L659 G688 S689
Binding residue
(residue number reindexed from 1)		A30 Q32 N71 L75 S160 L161 P162 L170 G199 S200
Annotation score1
Binding affinityMOAD: ic50=0.22uM
PDBbind-CN: -logKd/Ki=6.66,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:6p14, PDBe:6p14, PDBj:6p14
PDBsum6p14
PubMed31257183
UniProtQ8I0P1|SPAST_DROME Spastin (Gene Name=spas)

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