Structure of PDB 2ay8 Chain A Binding Site BS03

Receptor Information
>2ay8 Chain A (length=394) Species: 266 (Paracoccus denitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLGNLKPQAPDKILALMGEFRADPRQGKIDLGVGVYKDATGHTPIMRAVH
AAEQRMLETETTKTYAGLSGEPEFQKAMGELILGDGLKSETTATLATVGG
TGALRQALELARMANPDLRVFVSDPTWPNHVSIMNFMGLPVQTYRYFDAE
TRGVDFEGMKADLAAAKKGDMVLLHGCCHNPTGANLTLDQWAEIASILEK
TGALPLIDLAYQGFGDGLEEDAAGTRLIASRIPEVLIAASCSKNFGIYRE
RTGCLLALCADAATRELAQGAMAFLNRQTYSFPPFHGAKIVSTVLTTPEL
RADWMAELEAVRSGMLRLREQLAGELRDLSGSDRFGFVAEHRGMFSRLGA
TPEQVKRIKEEFGIYMVGDSRINIAGLNDNTIPILARAIIEVGV
Ligand information
Ligand ID4TB
InChIInChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
InChIKeyVYTXLSQVYGNWLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCCc1sccc1
ACDLabs 10.04O=C(O)CCCc1sccc1
OpenEye OEToolkits 1.5.0c1cc(sc1)CCCC(=O)O
FormulaC8 H10 O2 S
Name4-(2-THIENYL)BUTYRIC ACID
ChEMBLCHEMBL1230333
DrugBankDB02434
ZINCZINC000000404469
PDB chain2ay8 Chain B Residue 414 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ay8 The active site of Paracoccus denitrificans aromatic amino acid aminotransferase has contrary properties: flexibility and rigidity.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y70 S296 F297
Binding residue
(residue number reindexed from 1)		Y65 S281 F282
Annotation score1
Binding affinityMOAD: Kd=5.8mM
PDBbind-CN: -logKd/Ki=2.24,Kd=5.8mM
Enzymatic activity
Catalytic site (original residue number in PDB) W140 D222 A224 K258
Catalytic site (residue number reindexed from 1) W127 D208 A210 K243
Enzyme Commision number 2.6.1.57: aromatic-amino-acid transaminase.
Gene Ontology
Molecular Function
GO:0004069 L-aspartate:2-oxoglutarate aminotransferase activity
GO:0004838 L-tyrosine-2-oxoglutarate transaminase activity
GO:0008483 transaminase activity
GO:0008793 aromatic-amino-acid transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
GO:0080130 L-phenylalanine-2-oxoglutarate transaminase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0008652 amino acid biosynthetic process
GO:0009058 biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0033585 L-phenylalanine biosynthetic process from chorismate via phenylpyruvate
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ay8, PDBe:2ay8, PDBj:2ay8
PDBsum2ay8
PubMed9930977
UniProtP95468|TYRB_PARDE Aromatic-amino-acid aminotransferase (Gene Name=tyrB)

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