Structure of PDB 6abl Chain A Binding Site BS03

Receptor Information
>6abl Chain A (length=267) Species: 1293038 (Methanosarcina mazei JCM 9314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAE
ERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQ
IFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKE
HLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDT
LDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNI
KRAARSGSYYNGISTNL
Ligand information
Ligand ID9VL
InChIInChI=1S/C14H19BrN2O4/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
InChIKeyYGZWYMNBUCDJRQ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Br
CACTVS 3.385N[CH](CCCCNC(=O)OCc1ccccc1Br)C(O)=O
CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Br
FormulaC14 H19 Br N2 O4
Name(2S)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6abl 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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PDB6abl Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		M276 A302 A306 N346 C348 F384 S399 L407 D408 W411 I413 W417 G421
Binding residue
(residue number reindexed from 1)		M89 A115 A119 N159 C161 F197 S212 L220 D221 W224 I226 W230 G234
Annotation score2
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:6abl, PDBe:6abl, PDBj:6abl
PDBsum6abl
PubMed31031143
UniProtQ8PWY1|PYLS_METMA Pyrrolysine--tRNA ligase (Gene Name=pylS)

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