Structure of PDB 2ay3 Chain A Binding Site BS02

Receptor Information
>2ay3 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 IDMPP
InChIInChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKeyLHHKQWQTBCTDQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)CCC(=O)O
ACDLabs 10.04O=C(O)CCc1cc(OC)c(OC)cc1
CACTVS 3.341COc1ccc(CCC(O)=O)cc1OC
FormulaC11 H14 O4
Name3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID
ChEMBLCHEMBL458049
DrugBankDB04208
ZINCZINC000000106688
PDB chain2ay3 Chain A Residue 414 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ay3 The active site of Paracoccus denitrificans aromatic amino acid aminotransferase has contrary properties: flexibility and rigidity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G38 W140 N142 N194 R386
Binding residue
(residue number reindexed from 1)		G34 W127 N129 N180 R371
Annotation score1
Binding affinityMOAD: Kd=0.28mM
PDBbind-CN: -logKd/Ki=3.55,Kd=0.28mM
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:2ay3, PDBe:2ay3, PDBj:2ay3
PDBsum2ay3
PubMed9930977
UniProtP95468|TYRB_PARDE Aromatic-amino-acid aminotransferase (Gene Name=tyrB)

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