Structure of PDB 3sp1 Chain B Binding Site BS02

Receptor Information
>3sp1 Chain B (length=439) Species: 139 (Borreliella burgdorferi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMILKLYNTRTKDFSELTNFENVKVYACGPTVYNYAHIGNFRTYIFGDLL
IKTLRFLGYKVNYAMNITDIGHGLTVYEISEFFTEAFFNDCRKLNIVYPD
KVLVASKHIPIMIEVVKILEEKKITYFSNGNVYFDTSCFKSYGEMAGIKF
KRNKTDFVLWFTNSKFKDQEMKWDSPWGFGYPSWHLECAAMNLEYFKDAL
DIHLGGVDHIGVHHINEIAIAECFLNKKWCDVFVHGEFLIMDYNKMSFIT
VKDLEDQNFSPLDFRYLCLTSHYRNQLKFSLDNLQASKIARENLINKLSY
FYESLDPVDLNTLNKDLKNFGFSVEKEYYDSFVEKISFDLNVAQGLALLW
EIIKSDNLSFVSKLRLAFIFDEIMSLNLREEILKNLQNHDVVIDENMKAL
IEERRIAKCEKNFKRADEIRDFFAKKGFVLVDGTKVKRG
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3sp1 Chain B Residue 482 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sp1 Ligand co-crystallization of aminoacyl-tRNA synthetases from infectious disease organisms.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		G38 N39 T42 Y43 G239 H242 F271 L272 K278 M279
Binding residue
(residue number reindexed from 1)		G39 N40 T43 Y44 G206 H209 F238 L239 K245 M246
Annotation score5
Enzymatic activity
Enzyme Commision number 6.1.1.16: cysteine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004817 cysteine-tRNA ligase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006423 cysteinyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Biological Process
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Cellular Component
External links
PDB RCSB:3sp1, PDBe:3sp1, PDBj:3sp1
PDBsum3sp1
PubMed28303005
UniProtO51545|SYC_BORBU Cysteine--tRNA ligase (Gene Name=cysS)

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