Structure of PDB 4mwe Chain B Binding Site BS01

Receptor Information
>4mwe Chain B (length=529) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVF
ALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIR
TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDPCK
VSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIR
AVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLR
VDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPL
PKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFS
DDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEED
ESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLV
KTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGI
ENFEFGAVPPGTRLGPAVEGEVLFSKRST
Ligand information
Ligand ID2EN
InChIInChI=1S/C21H26ClN3O2S/c1-3-6-16-12-18(22)13-17(20(16)27-10-4-2)14-23-8-5-9-24-21(26)25-19-7-11-28-15-19/h3-4,7,11-13,15,23H,1-2,5-6,8-10,14H2,(H2,24,25,26)
InChIKeyURWYJJPMIHXZQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)Cl
ACDLabs 12.01O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)Nc2ccsc2
CACTVS 3.385Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1
FormulaC21 H26 Cl N3 O2 S
Name1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
ChEMBL
DrugBank
ZINCZINC000098208153
PDB chain4mwe Chain B Residue 807 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mwe Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		I248 Y250 D287 H289 G290 Y472 V473 W474 D476 L478 F522
Binding residue
(residue number reindexed from 1)		I17 Y19 D56 H58 G59 Y234 V235 W236 D238 L240 F284
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 S152 S155 K316 K319
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
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Biological Process
External links
PDB RCSB:4mwe, PDBe:4mwe, PDBj:4mwe
PDBsum4mwe
PubMed24743796
UniProtQ38C91

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