Structure of PDB 4r1e Chain A Binding Site BS02

Receptor Information
>4r1e Chain A (length=142) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVADIQQLKVDESDVRIYFNEKSSGGKISIDNASYNARKLGLAPSSIDEK
KIKELYGDNLTYEQYLEYLSICVHDKDNVEELIKMFAHFDNNCTGYLTKS
QMKNILTTWGDALTDQEAIDALNAFSSEDNIDYKLFCEDILQ
Ligand information
Ligand ID3EC
InChIInChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2
InChIKeyIXLKFYGLYDVEMS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCSCc1oc(C=O)cc1
OpenEye OEToolkits 1.7.6c1cc(oc1CSCCN)C=O
ACDLabs 12.01O=Cc1oc(cc1)CSCCN
FormulaC8 H11 N O2 S
Name5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
ChEMBL
DrugBank
ZINCZINC000263620581
PDB chain4r1e Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r1e Targeting a Dynamic Protein-Protein Interaction: Fragment Screening against the Malaria Myosin A Motor Complex.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G172 D173
Binding residue
(residue number reindexed from 1)		G110 D111
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:4r1e, PDBe:4r1e, PDBj:4r1e
PDBsum4r1e
PubMed25367834
UniProtQ8I4W8

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