Structure of PDB 6cml Chain A Binding Site BS01

Receptor Information
>6cml Chain A (length=515) 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
LPKKIVAHGWWTKFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMI
ARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLP
GTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVL
YITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPG
TRLGPAVEVLFSKRS
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 chain6cml 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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PDB6cml Structure-guided discovery of selective methionyl-tRNA synthetase inhibitors with potent activity against Trypanosoma brucei
Resolution2.7 Å
Binding residue
(original residue number in PDB)		P247 I248 Y250 D287 W474 L478 H523 T549 K550
Binding residue
(residue number reindexed from 1)		P10 I11 Y13 D50 W237 L241 H286 T312 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:6cml, PDBe:6cml, PDBj:6cml
PDBsum6cml
PubMed
UniProtQ38C91

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