Structure of PDB 5j59 Chain A Binding Site BS01

Receptor Information
>5j59 Chain A (length=517) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTD
EHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQH
KAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPC
KVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVI
RAVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRL
RVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLP
LPKKIVAHGWWTKNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKN
MIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKD
LPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRT
VLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVP
PGTRLGPAVEVLFSKRS
Ligand information
Ligand IDMET
InChIInChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyFFEARJCKVFRZRR-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSCC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0CSCCC(C(=O)O)N
CACTVS 3.341CSCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCSC
FormulaC5 H11 N O2 S
NameMETHIONINE
ChEMBLCHEMBL42336
DrugBankDB00134
ZINCZINC000001532529
PDB chain5j59 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j59 Structure-guided design of novel Trypanosoma brucei Methionyl-tRNA synthetase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P247 I248 Y250 D287 W474 A477 H523 K550
Binding residue
(residue number reindexed from 1)		P10 I11 Y13 D50 W237 A240 H286 K313
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H256 H259 S364 D367 S390 S393
Catalytic site (residue number reindexed from 1) H19 H22 S127 D130 S153 S156
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
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006431 methionyl-tRNA aminoacylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5j59, PDBe:5j59, PDBj:5j59
PDBsum5j59
PubMed27788467
UniProtQ38C91

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