Structure of PDB 6hcv Chain B Binding Site BS01

Receptor Information
>6hcv Chain B (length=479) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEHLE
DTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAE
CYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKGLTEI
RYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMNLIA
ANARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVFRNEGI
DNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKISYNKDG
PENQPIEIDFTPPYPKVSIVEEIEKVTNTILEQPFDSNETIEKMINIIKE
HKIELPPTAAKLLDQLASHFIENKYNDKPFFIVEHPQIMSPLAKYHRTKP
GLTERLEMFICGKEVLNAYTELNDPFKQKECFKLAFCTSLEYGLPPTGGL
GLGIDRITMFLTNKNSIKDVILFPTMRPA
Ligand information
Ligand IDFYE
InChIInChI=1S/C17H18FNO4/c18-11-4-5-14-12(8-11)13(20)9-15(23-14)16(21)19-10-17(22)6-2-1-3-7-17/h4-5,8-9,22H,1-3,6-7,10H2,(H,19,21)
InChIKeyPHMBHONIMDVOKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O
CACTVS 3.385OC1(CCCCC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2
FormulaC17 H18 F N O4
Name6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6hcv Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hcv Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R330 E332 H338 N339 F342 E500 G554 R559
Binding residue
(residue number reindexed from 1)		R246 E248 H254 N255 F258 E414 G451 R456
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
Enzymatic activity
Enzyme Commision number 6.1.1.6: lysine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004824 lysine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006430 lysyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hcv, PDBe:6hcv, PDBj:6hcv
PDBsum6hcv
PubMed30894487
UniProtQ8IDJ8

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