Structure of PDB 4eg5 Chain B Binding Site BS01

Receptor Information
>4eg5 Chain B (length=501) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVF
ALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIR
TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDEWVSEENYMFRLSA
FRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAI
PVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPAD
VHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKIGNVFDP
VEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVM
RCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAI
IAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSP
ILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKR
S
Ligand information
Ligand ID0OU
InChIInChI=1S/C19H19Cl2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)
InChIKeyDOYVWGPTNKAQGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1cc(Cl)cc(CNCCCNC2=CC(=O)c3ccccc3N2)c1
ACDLabs 12.01Clc1cc(cc(Cl)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3cc(cc(c3)Cl)Cl
FormulaC19 H19 Cl2 N3 O
Name2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one
ChEMBLCHEMBL161663
DrugBank
ZINCZINC000013487759
PDB chain4eg5 Chain B Residue 810 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eg5 Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y250 D287 H289 G290 L456 Y472 V473 W474 I519 F522
Binding residue
(residue number reindexed from 1)		Y19 D56 H58 G59 L195 Y211 V212 W213 I258 F261
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H256 H259 S364 D367 K554
Catalytic site (residue number reindexed from 1) H25 H28 S133 D136 K293
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:4eg5, PDBe:4eg5, PDBj:4eg5
PDBsum4eg5
PubMed22902861
UniProtQ38C91

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