Structure of PDB 5k0t Chain C Binding Site BS01

Receptor Information
>5k0t Chain C (length=481) Species: 204722 (Brucella suis 1330) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSREKYYITTAIAYPNGKPHIGHAYELIATDAMARFQRLNGMDVYFLTGT
DEHGIKMLQSARKEGITPRDLADRNTSAFRRMAEVLNSSNDDYIRTSEER
HYKASQAIWQAMVANGDIYKGGYAGWYSVRDEAYQGTPVEWVEEESYFFR
LSAYQDKLLDLYENNPGFIMPAERRNEIVSFVKSGLKDLSISRTTFDWGI
PVPGDEKHVMYVWVDALTNYITALGYPDTTDERWAYWPANAHIIGKDISR
FHAVYWPAFLMSAQLPLPKRVFAHGFLFNIDPFELVERYGLDQLRYFLMR
EVPFGQDGSYSHEAIVNRTNADLANDLGNLAQRSLSMIAKNCEGKVPQPG
AFSEADKAILDQADAALETARKAMDDQALHLALGAIFAVVAEANRYFAGQ
EPWALRKTDPARMGTVLYVTAEVLRRVGIMVQPFIPQSAEKLLDILAVPA
DKRQFADVLASPLAGGTDLPAPQPVFPRYVE
Ligand information
Ligand ID415
InChIInChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23)
InChIKeyUCQXABGZXQUVHG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccccc2
CACTVS 3.370COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
ACDLabs 12.01Clc1cc(cc(OC)c1)CNCCCNC(=O)Nc2ccccc2
FormulaC18 H22 Cl N3 O2
Name1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea
ChEMBLCHEMBL2159513
DrugBank
ZINCZINC000095573697
PDB chain5k0t Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k0t Brucella melitensis Methionyl-tRNA-Synthetase (MetRS), a Potential Drug Target for Brucellosis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A11 I12 Y14 D51 H53 G54 V229 W230 A233 L234 Y237 F268 H269
Binding residue
(residue number reindexed from 1)		A11 I12 Y14 D51 H53 G54 V212 W213 A216 L217 Y220 F251 H252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I12 H20 H23 D51 S128 D131 W230 I265
Catalytic site (residue number reindexed from 1) I12 H20 H23 D51 S128 D131 W213 I248
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:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006431 methionyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5k0t, PDBe:5k0t, PDBj:5k0t
PDBsum5k0t
PubMed27500735
UniProtP59078|SYM_BRUSU Methionine--tRNA ligase (Gene Name=metG)

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