Structure of PDB 2ay6 Chain B Binding Site BS02

Receptor Information
>2ay6 Chain B (length=388) Species: 266 (Paracoccus denitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLGNLKPQAPDKILALMGEFGKIDLGVGVYKDATGHTPIMRAVHAAEQRM
LETETTKTYAGLSGEPEFQKAMGELILGDGLKSETTATLATVGGTGALRQ
ALELARMANPDLRVFVSDPTWPNHVSIMNFMGLPVQTYRYFDAETRGVDF
EGMKADLAAAKKGDMVLLHGCCHNPTGANLTLDQWAEIASILEKTGALPL
IDLAYQGFGDGLEEDAAGTRLIASRIPEVLIAASCSKNFGIYRERTGCLL
ALCADAATRELAQGAMAFLNRQTYSFPPFHGAKIVSTVLTTPELRADWMA
ELEAVRSGMLRLREQLAGELRDLSGSDRFGFVAEHRGMFSRLGATPEQVK
RIKEEFGIYMVGDSRINIAGLNDNTIPILARAIIEVGV
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)		D15 I17 G38 W140 N142 K258 R386
Binding residue
(residue number reindexed from 1)		D11 I13 G28 W121 N123 K237 R365
Annotation score1
Binding affinityMOAD: Kd=0.78mM
PDBbind-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) W121 D202 A204 K237
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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