Structure of PDB 5tqu Chain B Binding Site BS01

Receptor Information
>5tqu Chain B (length=506) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVF
ALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIR
TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISVTWVSEENYMFRLSA
FRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAI
PVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPAD
VHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKSLGN
VFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLG
NLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDI
QKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTL
LLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVL
FSKRST
Ligand information
Ligand IDI53
InChIInChI=1S/C21H23Cl2N5O/c22-14-10-17(23)16-12-15(28(8-9-29)20(16)11-14)13-24-6-3-7-25-21-26-18-4-1-2-5-19(18)27-21/h1-2,4-5,10-12,24,29H,3,6-9,13H2,(H2,25,26,27)
InChIKeyJCEOIIIPEPYSSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCn1c(CNCCCNc2[nH]c3ccccc3n2)cc4c(Cl)cc(Cl)cc14
OpenEye OEToolkits 2.0.4c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc4c(n3CCO)cc(cc4Cl)Cl
FormulaC21 H23 Cl2 N5 O
Name2-[2-[[3-(1~{H}-benzimidazol-2-ylamino)propylamino]methyl]-4,6-bis(chloranyl)indol-1-yl]ethanol
ChEMBLCHEMBL587208
DrugBank
ZINCZINC000001549757
PDB chain5tqu Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5tqu From Cells to Mice to Target: Characterization of NEU-1053 (SB-443342) and Its Analogues for Treatment of Human African Trypanosomiasis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I248 Y250 D287 H289 G290 Y472 V473 W474 Y481 F522
Binding residue
(residue number reindexed from 1)		I17 Y19 D56 H58 G59 Y211 V212 W213 Y220 F261
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,IC50<25nM
Enzymatic activity
Catalytic site (original residue number in PDB) H256 H259 S364 K554 K557
Catalytic site (residue number reindexed from 1) H25 H28 S133 K293 K296
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:5tqu, PDBe:5tqu, PDBj:5tqu
PDBsum5tqu
PubMed28110521
UniProtQ38C91

[Back to BioLiP]