Structure of PDB 2c5s Chain A Binding Site BS01

Receptor Information
>2c5s Chain A (length=372) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEYILVRYGEMGKNRSKFVSTLKDNVKFKLKKFPNIKIDATHDRMYIQLN
GEDHEAVSERLKDVFGIHKFNLAMKVPSELEDIKKGALAAFLQVKGDVKT
FKITVHRSYKHFPMRTMELLPEIGGHILENTEDITVDVHNPDVNVRVEIR
SGYSYIMCDERMGAGGLPVGVGGKVMVLLSGGIDSPVAAYLTMKRGVSVE
AVHFHSPPFTSERAKQKVIDLAQELTKYCKRVTLHLVPFTEVQKTINKEI
PSSYSMTVMRRMMMRITERIAEERNALAITTGESLGQVASQTLDSMHTIN
EVTNYPVIRPLITMDKLEIIKIAEEIGTYDISIRPYKPKREKANRFEAKY
DFTPLIDEAVANKETMVLQTVE
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 chain2c5s Chain A Residue 1392 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c5s Crystal structure of Bacillus anthracis ThiI, a tRNA-modifying enzyme containing the predicted RNA-binding THUMP domain.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L183 L184 S185 S190 H208 F209 M268 G287
Binding residue
(residue number reindexed from 1)		L178 L179 S180 S185 H203 F204 M263 G282
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.1.4: tRNA uracil 4-sulfurtransferase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0003723 RNA binding
GO:0004810 CCA tRNA nucleotidyltransferase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0016783 sulfurtransferase activity
GO:0140741 tRNA-uracil-4 sulfurtransferase activity
Biological Process
GO:0002937 tRNA 4-thiouridine biosynthesis
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0034227 tRNA thio-modification
GO:0052837 thiazole biosynthetic process
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:2c5s, PDBe:2c5s, PDBj:2c5s
PDBsum2c5s
PubMed16343540
UniProtQ81KU0|THII_BACAN Probable tRNA sulfurtransferase (Gene Name=thiI)

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