Structure of PDB 6ab2 Chain A Binding Site BS04

Receptor Information
>6ab2 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 ID9V6
InChIInChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyYCQVFPIEKSYHFI-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Cl
CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O
CACTVS 3.385N[CH](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O
FormulaC14 H19 Cl N2 O4
Name(2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
ChEMBL
DrugBank
ZINCZINC000002556571
PDB chain6ab2 Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ab2 Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		M276 A302 A306 N346 C348 F384 S399 L407 D408 W411 W417 G421
Binding residue
(residue number reindexed from 1)		M89 A112 A116 N156 C158 F194 S209 L217 D218 W221 W227 G231
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:6ab2, PDBe:6ab2, PDBj:6ab2
PDBsum6ab2
PubMed31031143
UniProtQ8PWY1|PYLS_METMA Pyrrolysine--tRNA ligase (Gene Name=pylS)

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