Structure of PDB 4zt2 Chain B Binding Site BS01

Receptor Information

>4zt2 Chain B (length=532) 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
TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVD
PCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRRE
VIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGS
RLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAG
LPLPKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRES
GFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYT
EEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPW
KLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHR
KGIENFEFGAVPPGTRLGPAVEGEVLFSKRST

Ligand information

Ligand ID

4RP

InChI

InChI=1S/C16H17Cl2N5/c17-12-7-11(8-13(18)9-12)10-19-4-2-6-21-16-22-14-3-1-5-20-15(14)23-16/h1,3,5,7-9,19H,2,4,6,10H2,(H2,20,21,22,23)

InChIKey

JOBYCWUVGFAKEK-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Clc1cc(Cl)cc(CNCCCNc2[nH]c3cccnc3n2)c1
OpenEye OEToolkits 1.9.2	c1cc2c(nc1)nc([nH]2)NCCCNCc3cc(cc(c3)Cl)Cl
ACDLabs 12.01	c3c(Cl)cc(CNCCCNc1nc2c(n1)nccc2)cc3Cl

Formula

C16 H17 Cl2 N5

Name

N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

PDB chain

4zt2 Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	4zt2 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	I248 Y250 D287 H289 G290 Y472 V473 W474 I519 F522 H523
Binding residue (residue number reindexed from 1)	I17 Y19 D56 H58 G59 Y237 V238 W239 I284 F287 H288
Annotation score	1

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 S155 S158 K319 K322
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:4zt2, PDBe:4zt2, PDBj:4zt2
PDBsum	4zt2
PubMed	27627628
UniProt	Q38C91

[Back to BioLiP]