Structure of PDB 2i4n Chain B Binding Site BS01

Receptor Information
>2i4n Chain B (length=442) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMRLSRFFLPILKENPKEAEIVSHRLMLRAGMLRQEAAGIYAWLPLG
HRVLKKIEQIVREEQNRAGAIELLMPTLQLADLWRESGRYDAYGPEMLRI
ADRHKRELLYGPTNEEMITEIFRAYIKSYKSLPLNLYHIQWKFRDEQRPR
FGVMRGREFLMKDAYSFDVDEAGARKSYNKMFVAYLRTFARMGLKAIPMR
AETGPIGGDLSHEFIVLAETGESGVYIDRDVLNLPVPDENVDYDGDLTPI
IKQWTSVYAATEDVHEPARYESEVPEANRLNTRGIEVGQIFYFGTKYSDS
MKANVTGPDGTDAPIHGGSYGVGVSRLLGAIIEACHDDNGIIWPEAVAPF
RVTILNLKQGDAATDAACDQLYRELSAKGVDVLYDDTDQRAGAKFATADL
IGIPWQIHVGPRGLAEGKVELKRRSDGARENLALADVVARLT
Ligand information
Ligand ID5CA
InChIInChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKeyFTSDEWPMACCNGN-YTMOPEAISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CS
CACTVS 3.341N[C@@H](CS)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CS)N)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CS)N)O)O)N
CACTVS 3.341N[CH](CS)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC13 H19 N7 O7 S2
Name5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE
ChEMBLCHEMBL1163074
DrugBankDB02684
ZINCZINC000024951193
PDB chain2i4n Chain B Residue 439 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i4n Structures of Two Bacterial Prolyl-tRNA Synthetases with and without a cis-Editing Domain.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		E111 R140 M150 G152 F155 M157 I202 E282 V283 G284 F287 S315 Y316 G317 G319 R322
Binding residue
(residue number reindexed from 1)		E115 R144 M154 G156 F159 M161 I206 E286 V287 G288 F291 S319 Y320 G321 G323 R326
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E111 R140 M157 D159 Y161 I246 H312
Catalytic site (residue number reindexed from 1) E115 R144 M161 D163 Y165 I250 H316
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004827 proline-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006433 prolyl-tRNA aminoacylation
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:2i4n, PDBe:2i4n, PDBj:2i4n
PDBsum2i4n
PubMed17027500
UniProtQ6N5P6|SYP_RHOPA Proline--tRNA ligase (Gene Name=proS)

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