Structure of PDB 4ega Chain B Binding Site BS01

Receptor Information
>4ega Chain B (length=528) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVF
ALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIR
TTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDCKV
SLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRA
VEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRV
DESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLP
KKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSD
DGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDE
SLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVK
TDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIE
NFEFGAVPPGTRLGPAVEGEVLFSKRST
Ligand information
Ligand ID0P8
InChIInChI=1S/C20H21Br2N3O2/c1-27-20-13(9-14(21)10-16(20)22)12-23-7-4-8-24-19-11-18(26)15-5-2-3-6-17(15)25-19/h2-3,5-6,9-11,23H,4,7-8,12H2,1H3,(H2,24,25,26)
InChIKeyYDCWHIAOHSUPCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1cc(c(OC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
CACTVS 3.370COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2
FormulaC20 H21 Br2 N3 O2
Name2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
ChEMBL
DrugBank
ZINCZINC000095921307
PDB chain4ega Chain B Residue 813 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ega Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.
Resolution2.698 Å
Binding residue
(original residue number in PDB)		P247 I248 Y250 D287 H289 G290 Y472 V473 W474 D476 L478 F522 H523
Binding residue
(residue number reindexed from 1)		P16 I17 Y19 D56 H58 G59 Y233 V234 W235 D237 L239 F283 H284
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 S151 S154 K315 K318
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:4ega, PDBe:4ega, PDBj:4ega
PDBsum4ega
PubMed22902861
UniProtQ38C91

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