Structure of PDB 2ct8 Chain A Binding Site BS02

Receptor Information
>2ct8 Chain A (length=465) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTLMKKFYVTTPIYYVNDVPHLGHAYTTIAADTIARYYRLRDYDVFFLTG
TDEHGLKIQKKAEELGISPKELVDRNAERFKKLWEFLKIEYTKFIRTTDP
YHVKFVQKVFEECYKRGDIYLGEYEKEPSYFFRLSKYQDKLLELYEKNPE
FIQPDYRRNEIISFVKQGLKDLSVTRPRSRVKWGIPVPFDPEHTIYVWFD
ALFNYISALEDKVEIYWPADLHLVGKDILRFHTVYWPAFLMSLGYELPKK
VFAHGWWTVEGKKMSKTLGNVVDPYEVVQEYGLDEVRYFLLREVPFGQDG
DFSKKAILNRINGELANEIGNLYSRVVNMAHKFLGGEVSGARDEEYAKIA
QESIKNYENYMEKVNFYKAIEEILKFTSYLNKYVDEKQPWALNKERKKEE
LQKVLYALVDGLFVLTHLLYPITPNKMKEALQMLGEKEFLKELKPYSKNT
YKLGERKILFPKREG
Ligand information
Ligand IDMSP
InChIInChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11+,13?,15+/m0/s1
InChIKeySQDXXTAOGLOMRP-VOLIQSIHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C(NC=NC32)N)O)O)N
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N
CACTVS 3.341CSCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@H]23
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O)C(N)CCSC
CACTVS 3.341CSCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=N[CH]23
FormulaC15 H25 N7 O7 S2
Name5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE
ChEMBL
DrugBankDB02229
ZINC
PDB chain2ct8 Chain A Residue 501 [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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PDB2ct8 Structural basis for anticodon recognition by methionyl-tRNA synthetase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		P12 I13 Y14 Y15 H21 G23 H24 D52 W230 A233 Y237 G257 D259 I260 H264 H286 W288 W289
Binding residue
(residue number reindexed from 1)		P12 I13 Y14 Y15 H21 G23 H24 D52 W198 A201 Y205 G225 D227 I228 H232 H254 W256 W257
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I13 W230 I260 K295 K298
Catalytic site (residue number reindexed from 1) I13 W198 I228 K263 K266
Enzyme Commision number 6.1.1.10: methionine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004825 methionine-tRNA ligase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006431 methionyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ct8, PDBe:2ct8, PDBj:2ct8
PDBsum2ct8
PubMed16155581
UniProtO67298|SYM_AQUAE Methionine--tRNA ligase (Gene Name=metG)

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