Structure of PDB 4zt3 Chain B Binding Site BS01

Receptor Information
>4zt3 Chain B (length=526) 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
TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITKVSL
ESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVE
KGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDE
SGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKK
IVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDG
DYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESL
IQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTD
PERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENF
EFGAVPPGTRLGPAVEGEVLFSKRST
Ligand information
Ligand ID4RQ
InChIInChI=1S/C16H16Cl2FN5/c17-11-6-10(7-12(18)8-11)9-20-4-1-5-21-16-22-13-2-3-14(19)23-15(13)24-16/h2-3,6-8,20H,1,4-5,9H2,(H2,21,22,23,24)
InChIKeyPLEWLGWDDKXXIA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl)F
ACDLabs 12.01N(CCCNCc1cc(cc(Cl)c1)Cl)c2nc3c(n2)nc(F)cc3
CACTVS 3.385Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1
FormulaC16 H16 Cl2 F N5
NameN-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
ChEMBLCHEMBL5287624
DrugBank
ZINCZINC000584905008
PDB chain4zt3 Chain B Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4zt3 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I248 Y250 D287 G290 Y472 V473 I519 F522 H523
Binding residue
(residue number reindexed from 1)		I17 Y19 D56 G59 Y231 V232 I278 F281 H282
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 S149 S152 K313 K316
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4zt3, PDBe:4zt3, PDBj:4zt3
PDBsum4zt3
PubMed27627628
UniProtQ38C91

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