Structure of PDB 7rsm Chain C Binding Site BS02

Receptor Information
>7rsm Chain C (length=267) Species: 2209 (Methanosarcina mazei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAE
ERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQ
IFRVDKNFCLRPMLAPNLYNYLRKLDRALPDPIKIFEIGPCYRKESDGKE
HLEEFTMLDFSQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDT
LDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNI
KRAARSESYYNGISTNL
Ligand information
Ligand ID2L5
InChIInChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyCVZZNRXMDCOHBG-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccccc1CC(C(=O)O)N
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CC(C(=O)O)N)Cl
CACTVS 3.385N[CH](Cc1ccccc1Cl)C(O)=O
CACTVS 3.385N[C@@H](Cc1ccccc1Cl)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C[C@@H](C(=O)O)N)Cl
FormulaC9 H10 Cl N O2
Name2-chloro-L-phenylalanine
ChEMBL
DrugBank
ZINCZINC000000402836
PDB chain7rsm Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rsm A Designed, Highly Efficient Pyrrolysyl-tRNA Synthetase Mutant Binds o-Chlorophenylalanine Using Two Halogen Bonds.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		A302 Y306 L309 D346 S348 W417 G419 A420
Binding residue
(residue number reindexed from 1)		A115 Y119 L122 D159 S161 W230 G232 A233
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:7rsm, PDBe:7rsm, PDBj:7rsm
PDBsum7rsm
PubMed35278475
UniProtQ8PWY1|PYLS_METMA Pyrrolysine--tRNA ligase (Gene Name=pylS)

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