Structure of PDB 5ecq Chain A Binding Site BS02

Receptor Information
>5ecq Chain A (length=569) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFDMNRVIDEFDEMTRNAHQVQKQTLKEILLKNQSAIYLQNCGLNGNATD
PEEAFKSMVPLVTDVELEPYIKRMVDGDTSPILTGHPVPAISLSSGTSQG
RPKFIPFTDELMENTLQLFRTAFAFRNRDFPIDDNGKALQFIFSSKQYIS
TGGVPVGTATTNVYRNPNFKAGMKSITSPSCSPDEVIFSPDVHQALYCHL
LSGILFRDQVQYVFAVFAHGLVHAFRTFEQVWEEIVTDIKDGVLSNRITV
PSVRTAMSKLLTPNPELAETIRTKCMSLSNWYGLIPALFPNAKYVYGIMT
GSMEPYVPKLRHYAGDLPLVSHDYGSSEGWIAANVTPRLSPEEATFAVIP
NLGYFEFLPVSETGEGEEKPVGLTQVKIGEEYEVVITNYAGLYRYRLGDV
VKVIGFYNNTPQLKFICRRNLILSINIDKNTERDLQLSVESAAKRLSEEK
IEVIDFSSYIDVSTDPGHYAIFWEISGETNEDVLQDCCNCLDRAFIDAGY
VSSRKCKTIGALELRVVAKGTFRKIQEHFLGLGSSAGQFKMPRCVKPSNA
KVLQILCENVVSSYFSTAF
Ligand information
Ligand IDVAL
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)N
CACTVS 3.341CC(C)[C@H](N)C(O)=O
CACTVS 3.341CC(C)[CH](N)C(O)=O
FormulaC5 H11 N O2
NameVALINE
ChEMBLCHEMBL43068
DrugBankDB00161
ZINCZINC000000895099
PDB chain5ecq Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ecq Structural basis of jasmonate-amido synthetase FIN219 in complex with glutathione S-transferase FIP1 during the JA signal regulation
Resolution1.66 Å
Binding residue
(original residue number in PDB)		T166 K530 E533 H534
Binding residue
(residue number reindexed from 1)		T160 K524 E527 H528
Annotation score2
Enzymatic activity
Enzyme Commision number 6.3.2.52: jasmonoyl--L-amino acid ligase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016597 amino acid binding
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0019899 enzyme binding
GO:0070728 L-leucine binding
GO:0080123 jasmonoyl-L-amino acid ligase activity
Biological Process
GO:0009864 induced systemic resistance, jasmonic acid mediated signaling pathway
GO:0010046 response to mycotoxin
GO:0010224 response to UV-B
GO:0018117 protein adenylylation
GO:0045087 innate immune response
GO:0071365 cellular response to auxin stimulus
GO:2000030 regulation of response to red or far red light
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:5ecq, PDBe:5ecq, PDBj:5ecq
PDBsum5ecq
PubMed28223489
UniProtQ9SKE2|JAR1_ARATH Jasmonoyl--L-amino acid synthetase JAR1 (Gene Name=JAR1)

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