Structure of PDB 5fol Chain A Binding Site BS01

Receptor Information
>5fol Chain A (length=274) Species: 441375 (Cryptosporidium muris RN66) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPQEYTLIKLKIHLIPEFLGSIVKGREVFVVCATLRPETMYGQTNCWILP
DGEYDLVLAFDQKIFDKYEDTMKECNTVYICSERSAYNMAYQGIVPLIHG
REQGVSDKLLPRIVSLGKVYGEQLIGTPLSAPMTPYSLIFILPMFSISME
KGTGIVTSVPSDSPDDYAALRDIKTKPLLREKYSIKDEWILDPLEIIEVP
GFGFMTAELLCNQYKIQSQNDSAKLKQAKEEIYKKEFYEGILIRGKYSGM
KICDAKELIRESLIKDGYALIYLE
Ligand information
Ligand IDSO8
InChIInChI=1S/C16H25N7O4/c1-3-7(2)9(17)15(26)22-10-12(25)8(4-24)27-16(10)23-6-21-11-13(18)19-5-20-14(11)23/h5-10,12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,10+,12+,16+/m0/s1
InChIKeyGWYBWPBDPROZEC-DTKXOMKJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O)N
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N
CACTVS 3.385CC[C@H](C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23
CACTVS 3.385CC[CH](C)[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
FormulaC16 H25 N7 O4
Name2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE
ChEMBL
DrugBank
ZINCZINC000584905669
PDB chain5fol Chain A Residue 1544 [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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PDB5fol Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		T287 L288 T292 S415 K418 V423 T424 D433
Binding residue
(residue number reindexed from 1)		T34 L35 T39 S148 K151 V156 T157 D166
Annotation score2
Binding affinityMOAD: Kd=215uM
PDBbind-CN: -logKd/Ki=3.67,Kd=215uM
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:5fol, PDBe:5fol, PDBj:5fol
PDBsum5fol
PubMed27431220
UniProtB6AA20

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