Structure of PDB 2j3m Chain B Binding Site BS01

Receptor Information
>2j3m Chain B (length=558) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQSKMLIPTLEVLSHQILLRAGYIRQVAAGIYSYLPLANRVLEKLKTIM
REEFEKIDAVEMLMPALLPAELWKESGRYETYGPNLYRLKDRNDRDYILG
PTHEETFTELIRDEINSYKRLPLNLYQIQTKYRDEKRSRSGLLRGREFIM
KDGYSFHADEASLDQSYRDYEKAYSRIFERCGLEFRAIIGDGGAMGGKDS
KEFMAISEIGEDTICYSTESDYAANLEMATSLYTPKKSHETQLDLEKIAT
PEVGTIAEVANFFEVEPQRIIKSVLFIADEEPVMVLVRGDHDVNDVKLKN
FLGADFLDEATEEDARRVLGAGFGSIGPVNVSEDVKIYADLAVQDLANAI
VGANEDGYHLTNVNPDRDFQPISYEDLRFVQEGDPSPDGNGVLAFTKGIE
IGHIFKLGTRYSDAMGATVLDENGREKSVIMGCYGIGVSRLLSAIVEQNA
DERGINWPTGIAPFDLHVVQMNVKDEYQTKLSQEVEAMMTEAGYEVLVDD
RNERAGVKFADADLIGCPIRITVGKKAVDGVVEVKIKRTGEMLEVRKEEL
ESTLSILM
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain2j3m Chain B Residue 701 [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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PDB2j3m Structures of Two Bacterial Prolyl-tRNA Synthetases with and without a Cis-Editing Domain.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R140 E142 R151 G152 F155 M157 E407 I408 G409 H410 G442 G444 R447
Binding residue
(residue number reindexed from 1)		R133 E135 R144 G145 F148 M150 E400 I401 G402 H403 G435 G437 R440
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E111 R140 M157 D159 Y161 V336 I437
Catalytic site (residue number reindexed from 1) E104 R133 M150 D152 Y154 V329 I430
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0002161 aminoacyl-tRNA editing activity
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004827 proline-tRNA ligase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006433 prolyl-tRNA aminoacylation
GO:0106074 aminoacyl-tRNA metabolism involved in translational fidelity
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2j3m, PDBe:2j3m, PDBj:2j3m
PDBsum2j3m
PubMed17027500
UniProtQ831W7|SYP_ENTFA Proline--tRNA ligase (Gene Name=proS)

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