Structure of PDB 6ab0 Chain A Binding Site BS03

Receptor Information
>6ab0 Chain A (length=264) Species: 1293038 (Methanosarcina mazei JCM 9314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAE
ERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNLSKQIFR
VDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLE
EFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDV
MHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRA
ARSGSYYNGISTNL
Ligand information
Ligand ID9UF
InChIInChI=1S/C13H20N4O4/c14-10(12(18)19)3-1-2-6-16-13(20)21-8-9-4-5-11(15)17-7-9/h4-5,7,10H,1-3,6,8,14H2,(H2,15,17)(H,16,20)(H,18,19)/t10-/m0/s1
InChIKeyBRYLMTIKKYDVII-JTQLQIEISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cnc(cc1)N)COC(NCCCCC(C(O)=O)N)=O
CACTVS 3.385N[CH](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O
CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ncc1COC(=O)NCCCC[C@@H](C(=O)O)N)N
OpenEye OEToolkits 2.0.6c1cc(ncc1COC(=O)NCCCCC(C(=O)O)N)N
FormulaC13 H20 N4 O4
NameN6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine
ChEMBL
DrugBank
ZINC
PDB chain6ab0 Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ab0 Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Resolution1.441 Å
Binding residue
(original residue number in PDB)		M300 A302 M344 N346 C348 F384 W417 G419
Binding residue
(residue number reindexed from 1)		M110 A112 M154 N156 C158 F194 W227 G229
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.26: pyrrolysine--tRNA(Pyl) ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0043039 tRNA aminoacylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6ab0, PDBe:6ab0, PDBj:6ab0
PDBsum6ab0
PubMed31031143
UniProtQ8PWY1|PYLS_METMA Pyrrolysine--tRNA ligase (Gene Name=pylS)

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