Structure of PDB 4eg4 Chain B Binding Site BS01

Receptor Information
>4eg4 Chain B (length=511) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVF
ALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIR
TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITWVSE
ENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRA
RATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDF
NELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDR
KKISLGNVFDPVEKAEEFGYDALKYFLLRESGDDGDYSDKNMIARLNGEL
ADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYY
LIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGV
RVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAV
EGEVLFSKRST
Ligand information
Ligand ID0OT
InChIInChI=1S/C21H23Br2N3O2/c1-2-28-21-14(10-15(22)11-17(21)23)13-24-8-5-9-25-20-12-19(27)16-6-3-4-7-18(16)26-20/h3-4,6-7,10-12,24H,2,5,8-9,13H2,1H3,(H2,25,26,27)
InChIKeyIAGLKMDFSLVFID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2
ACDLabs 12.01Brc1cc(c(OCC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
CACTVS 3.370CCOc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2
FormulaC21 H23 Br2 N3 O2
Name2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
ChEMBLCHEMBL160506
DrugBank
ZINCZINC000013487766
PDB chain4eg4 Chain B Residue 812 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eg4 Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.
Resolution3.151 Å
Binding residue
(original residue number in PDB)		P247 I248 Y250 D287 H289 G290 Y472 V473 W474 D476 I519 H523
Binding residue
(residue number reindexed from 1)		P16 I17 Y19 D56 H58 G59 Y220 V221 W222 D224 I267 H271
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 K302
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:4eg4, PDBe:4eg4, PDBj:4eg4
PDBsum4eg4
PubMed22902861
UniProtQ38C91

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