Structure of PDB 4pbr Chain A Binding Site BS01

Receptor Information
>4pbr Chain A (length=310) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDEFEMIKRNTSEIISEEELREVLKKDEKSAGIGFEPSGKIHLGHYLQIK
KMIDLQNAGFDIIIELADLHAYLNQKGELDEIRKIGDYNKKVFEAMGLKA
KYVYGSEWMLDKDYTLNVYRLALKTTLKRARRSMELIAREDENPKVAEVI
YPIMQVNSIHYKGVDVAVGGMEQRKIHMLARELLPKKVVCIHNPVLTGLD
GEGKMSSSKGNFIAVDDSPEEIRAKIKKAYCPAGVVEGNPIMEIAKYFLE
YPLTIKRPEKFGGDLTVNSYEELESLFKNKELHPMDLKNAVAEELIKILE
PIRKRLLEHH
Ligand information
Ligand ID2L7
InChIInChI=1S/C13H17BrN2O3/c1-13(2,14)12(19)16-9-5-3-8(4-6-9)7-10(15)11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyZKDRICVKKZOGNC-JTQLQIEISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccc(cc1)CC(C(=O)O)N)C(Br)(C)C
OpenEye OEToolkits 1.9.2CC(C)(C(=O)Nc1ccc(cc1)C[C@@H](C(=O)O)N)Br
CACTVS 3.385CC(C)(Br)C(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1
OpenEye OEToolkits 1.9.2CC(C)(C(=O)Nc1ccc(cc1)CC(C(=O)O)N)Br
CACTVS 3.385CC(C)(Br)C(=O)Nc1ccc(C[CH](N)C(O)=O)cc1
FormulaC13 H17 Br N2 O3
Name4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
ChEMBL
DrugBank
ZINC
PDB chain4pbr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pbr Gleaning Unexpected Fruits from Hard-Won Synthetases: Probing Principles of Permissivity in Non-canonical Amino Acid-tRNA Synthetases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G32 I33 G34 E65 H70 Y151 Q155 Q173
Binding residue
(residue number reindexed from 1)		G32 I33 G34 E65 H70 Y151 Q155 Q173
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.1: tyrosine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004831 tyrosine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006437 tyrosyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pbr, PDBe:4pbr, PDBj:4pbr
PDBsum4pbr
PubMed25044993
UniProtQ57834|SYY_METJA Tyrosine--tRNA ligase (Gene Name=tyrS)

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