Structure of PDB 6aaz Chain A Binding Site BS03

Receptor Information
>6aaz Chain A (length=265) Species: 1293038 (Methanosarcina mazei JCM 9314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAE
ERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNELSKQIF
RVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHL
EEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLD
VMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKR
AARSGSYYNGISTNL
Ligand information
Ligand ID9UC
InChIInChI=1S/C14H19N3O6/c15-12(13(18)19)3-1-2-8-16-14(20)23-9-10-4-6-11(7-5-10)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyXMTCOKGMBIHVBJ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1COC(=O)NCCCCC(C(=O)O)N)[N+](=O)[O-]
CACTVS 3.385N[CH](CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1COC(=O)NCCCC[C@@H](C(=O)O)N)[N+](=O)[O-]
ACDLabs 12.01c1(COC(=O)NCCCCC(C(O)=O)N)ccc(cc1)[N+]([O-])=O
CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
FormulaC14 H19 N3 O6
NameN6-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine
ChEMBL
DrugBank
ZINCZINC000002560755
PDB chain6aaz 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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PDB6aaz Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Resolution1.842 Å
Binding residue
(original residue number in PDB)		A302 A306 N346 C348 F384 L407 D408 W417
Binding residue
(residue number reindexed from 1)		A113 A117 N157 C159 F195 L218 D219 W228
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:6aaz, PDBe:6aaz, PDBj:6aaz
PDBsum6aaz
PubMed31031143
UniProtQ8PWY1|PYLS_METMA Pyrrolysine--tRNA ligase (Gene Name=pylS)

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