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BioLiP

Structure of PDB 4tqf Chain A Binding Site BS03

Receptor Information
>4tqf Chain A (length=258) Species: 192952 (Methanosarcina mazei Go1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALTKSQTDRLEVLLNPKDENSGKPFRELESELLSRRKKDLQQIYAEERE
NYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFR
VDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLE
EFTMLSFIQMGSGCTRENLESIITDFLNHLGIDFKIVGGDTLDVMHGDLE
LSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESY
YNGISTNL
Ligand information
Ligand ID33W
InChIInChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1
InChIKeyLKORPMMOJAJYLC-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1sc(Br)cc1)C(O)=O
CACTVS 3.385N[CH](Cc1sc(Br)cc1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(sc1CC(C(=O)O)N)Br
OpenEye OEToolkits 1.9.2c1cc(sc1C[C@@H](C(=O)O)N)Br
ACDLabs 12.01Brc1sc(cc1)CC(N)C(=O)O
FormulaC7 H8 Br N O2 S
Name3-(5-bromothiophen-2-yl)-L-alanine
ChEMBL
DrugBank
ZINCZINC000002529149
PDB chain4tqf Chain A Residue 504 [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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PDB4tqf Polyspecific pyrrolysyl-tRNA synthetases from directed evolution.
Resolution2.7143 Å
Binding residue
(original residue number in PDB)		L301 A302 M344 S346 I348 W417 A420 G421
Binding residue
(residue number reindexed from 1)		L111 A112 M154 S156 I158 W221 A224 G225
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:4tqf, PDBe:4tqf, PDBj:4tqf
PDBsum4tqf
PubMed25385624
UniProtQ8PWY1|PYLS_METMA Pyrrolysine--tRNA ligase (Gene Name=pylS)

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