Structure of PDB 8w71 Chain B Binding Site BS01

Receptor Information
>8w71 Chain B (length=493) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNGCDGDFKTPLGTVETRTMTAVLSPAAATERLISAVSELKSQPPSFSS
GVVRLQVPIDQQIGAIDWLQAQNEIQPRCFFSRRSDVGRPDLLLNLVSVA
GIGSAVFFRDLDPFSHDDWRSIRRFLSSTSPLIRAYGGMRFDPNGKIAVE
WEPFGAFYFSVPQVEFNEFGGSSMLAATIAWDDELSWTLENAIEALQETM
LQVSSVVMKLRNRSLGVSVLSKNHVPTKGAYFPAVEKALEMINQKSSPLN
RVVLARNSRIITDTDIDPIAWLAQLQREGHDAYQFCLQPPGAPAFIGNTP
ERLFQRTQLGVCSEALAATRPRAASSARDMEIERDLLTSPKDDLEFSIVR
ENIREKLNGICDRVVVKPQKTVRKLARVQHLYSQLAGRLTKEDDEYKILA
ALHPTPAVCGLPAEEARLLIKEIESFDRGMYAGPIGFFGGEESEFAVGIR
SALVEKGLGALIYAGTGIVAGSDPSSEWNELDLKISQFTKSIE
Ligand information
Ligand IDISJ
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyWTFXTQVDAKGDEY-HTQZYQBOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
CACTVS 3.370O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
CACTVS 3.370O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1
OpenEye OEToolkits 1.7.2C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O
FormulaC10 H10 O6
Name(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid;
Chorismic Acid
ChEMBL
DrugBank
ZINCZINC000003869471
PDB chain8w71 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8w71 Structural basis of chorismate isomerization by Arabidopsis ISOCHORISMATE SYNTHASE1.
Resolution2.121 Å
Binding residue
(original residue number in PDB)		R316 E366 L381 A383 T384 H445 A472 Y496 I514 R515 A529 G530 K549
Binding residue
(residue number reindexed from 1)		R251 E301 L316 A318 T319 H380 A407 Y431 I449 R450 A464 G465 K484
Annotation score5
Enzymatic activity
Enzyme Commision number 5.4.4.2: isochorismate synthase.
Gene Ontology
Molecular Function
GO:0008909 isochorismate synthase activity
GO:0016853 isomerase activity
Biological Process
GO:0006952 defense response
GO:0009409 response to cold
GO:0009617 response to bacterium
GO:0009627 systemic acquired resistance
GO:0009697 salicylic acid biosynthetic process
GO:0010118 stomatal movement
GO:0031348 negative regulation of defense response
GO:0042372 phylloquinone biosynthetic process
GO:0042742 defense response to bacterium
GO:0050829 defense response to Gram-negative bacterium
GO:0050832 defense response to fungus
GO:0060866 leaf abscission
Cellular Component
GO:0009507 chloroplast
GO:0009536 plastid

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8w71, PDBe:8w71, PDBj:8w71
PDBsum8w71
PubMed38701037
UniProtQ9S7H8|ICS1_ARATH Isochorismate synthase 1, chloroplastic (Gene Name=ICS1)

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