Structure of PDB 2ay6 Chain A Binding Site BS02

Receptor Information
>2ay6 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 ID3IB
InChIInChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
InChIKeyJTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
ACDLabs 10.04O=C(O)CCCc2c1ccccc1nc2
FormulaC12 H13 N O2
Name3-INDOLEBUTYRIC ACID
ChEMBLCHEMBL582878
DrugBankDB02740
ZINCZINC000000057378
PDB chain2ay6 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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PDB2ay6 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
Binding residue
(residue number reindexed from 1)		Y65 S281
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.11,Kd=0.78mM
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:2ay6, PDBe:2ay6, PDBj:2ay6
PDBsum2ay6
PubMed9930977
UniProtP95468|TYRB_PARDE Aromatic-amino-acid aminotransferase (Gene Name=tyrB)

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