Structure of PDB 5fog Chain D Binding Site BS01

Receptor Information
>5fog Chain D (length=284) Species: 441375 (Cryptosporidium muris RN66) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPQEYTLIKLKIHLIPEFLGSIVKGREVFVVCATLRPETMYGQTNCWILP
DGEYDLVLAFDQVIPTSDGVLCKIFDKYEDTMKECNTVYICSERSAYNMA
YQGIVPLIHGREQGVSDKLLPRIVSLGKVYGEQLIGTPLSAPMTPYSLIF
ILPMFSISMEKGTGIVTSVPSDSPDDYAALRDIKTKPLLREKYSIKDEWI
LDPLEIIEVPGFGFMTAELLCNQYKIQSQNDSAKLKQAKEEIYKKEFYEG
ILIRGKYSGMKICDAKELIRESLIKDGYALIYLE
Ligand information
Ligand IDVRT
InChIInChI=1S/C15H23N7O4/c1-2-3-7(16)14(25)21-9-11(24)8(4-23)26-15(9)22-6-20-10-12(17)18-5-19-13(10)22/h5-9,11,15,23-24H,2-4,16H2,1H3,(H,21,25)(H2,17,18,19)/t7-,8+,9+,11+,15+/m0/s1
InChIKeyNWKNSTYARDJRIZ-IEUWZBGXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
CACTVS 3.385CCC[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CCCC(C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O)N
OpenEye OEToolkits 1.7.6CCCC(C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N
FormulaC15 H23 N7 O4
Name2'-(L-NORVALYL)AMINO-2'-DEOXYADENOSINE
ChEMBL
DrugBank
ZINCZINC000033821446
PDB chain5fog Chain D Residue 1542 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5fog Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A286 T287 L288 T292 S415 K418 V423 T424 V426 D433
Binding residue
(residue number reindexed from 1)		A33 T34 L35 T39 S158 K161 V166 T167 V169 D176
Annotation score2
Binding affinityMOAD: Kd=213uM
Enzymatic activity
Enzyme Commision number 6.1.1.4: leucine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0002161 aminoacyl-tRNA editing activity
GO:0004823 leucine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006429 leucyl-tRNA aminoacylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5fog, PDBe:5fog, PDBj:5fog
PDBsum5fog
PubMed27431220
UniProtB6AA20

[Back to BioLiP]