Structure of PDB 4mw7 Chain B Binding Site BS01

Receptor Information
>4mw7 Chain B (length=525) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVF
ALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIR
TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNCKVSLE
SGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEK
GLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDES
GKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKI
VAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGD
YSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLI
QLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDP
ERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFE
FGAVPPGTRLGPAVEGEVLFSKRST
Ligand information
Ligand ID2EF
InChIInChI=1S/C17H21ClIN3O2S/c1-2-24-16-12(8-13(18)9-15(16)19)10-20-5-3-6-21-17(23)22-14-4-7-25-11-14/h4,7-9,11,20H,2-3,5-6,10H2,1H3,(H2,21,22,23)
InChIKeyFFSZNPGAUXCRFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCCNCc1cc(Cl)cc(I)c1OCC)Nc2ccsc2
OpenEye OEToolkits 1.7.6CCOc1c(cc(cc1I)Cl)CNCCCNC(=O)Nc2ccsc2
CACTVS 3.385CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2
FormulaC17 H21 Cl I N3 O2 S
Name1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
ChEMBL
DrugBank
ZINCZINC000098208149
PDB chain4mw7 Chain B Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mw7 Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		P247 Y250 D287 H289 G290 Y472 V473 W474 D476 L478 I519 F522 H523
Binding residue
(residue number reindexed from 1)		P16 Y19 D56 H58 G59 Y230 V231 W232 D234 L236 I277 F280 H281
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H256 H259 S364 D367 S390 S393 K554 K557
Catalytic site (residue number reindexed from 1) H25 H28 S133 D136 S148 S151 K312 K315
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:4mw7, PDBe:4mw7, PDBj:4mw7
PDBsum4mw7
PubMed24743796
UniProtQ38C91

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