Structure of PDB 6aac Chain A Binding Site BS03

Receptor Information
>6aac 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 ID9TR
InChIInChI=1S/C14H19N5O4/c15-12(13(20)21)6-1-2-7-17-14(22)23-9-10-4-3-5-11(8-10)18-19-16/h3-5,8,12H,1-2,6-7,9,15H2,(H,17,22)(H,20,21)/t12-/m0/s1
InChIKeyHFCHIMDWTVTIEA-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N=[N+]=[N-])COC(=O)NCCCCC(C(=O)O)N
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N=[N+]=[N-])COC(=O)NCCCC[C@@H](C(=O)O)N
ACDLabs 12.01c1(COC(NCCCCC(C(=O)O)N)=O)cc(ccc1)N=[N+]=[N-]
CACTVS 3.385N[CH](CCCCNC(=O)OCc1cccc(c1)N=[N+]=[N-])C(O)=O
CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1cccc(c1)N=[N+]=[N-])C(O)=O
FormulaC14 H19 N5 O4
NameN6-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
ChEMBL
DrugBank
ZINC
PDB chain6aac 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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PDB6aac Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Resolution1.479 Å
Binding residue
(original residue number in PDB)		M276 A302 A306 N346 F384 S399 L407 W417
Binding residue
(residue number reindexed from 1)		M89 A112 A116 N156 F194 S209 L217 W227
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:6aac, PDBe:6aac, PDBj:6aac
PDBsum6aac
PubMed31031143
UniProtQ8PWY1|PYLS_METMA Pyrrolysine--tRNA ligase (Gene Name=pylS)

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