Structure of PDB 1xkl Chain C Binding Site BS01

Receptor Information
>1xkl Chain C (length=257) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEEL
RTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAV
FLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFG
PKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKR
VYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASL
LEIAHKY
Ligand information
Ligand IDSTH
InChIInChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1
InChIKeyDVFUKUONLVBBEH-SFYZADRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(SC(O2)N)O
ACDLabs 10.04O2c1ccccc1C(O)SC2N
CACTVS 3.341N[CH]1Oc2ccccc2[CH](O)S1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(S[C@H](O2)N)O
CACTVS 3.341N[C@H]1Oc2ccccc2[C@H](O)S1
FormulaC8 H9 N O2 S
Name2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
ChEMBL
DrugBankDB03972
ZINCZINC000012504068
PDB chain1xkl Chain C Residue 299 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xkl Structural and biochemical studies identify tobacco SABP2 as a methyl salicylate esterase and implicate it in plant innate immunity
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G12 A13 S81 L82 F107 Y122 W131 F151 G212 H238
Binding residue
(residue number reindexed from 1)		G10 A11 S79 L80 F105 Y120 W129 F149 G210 H236
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G12 S81 L82 D210 H238 M239
Catalytic site (residue number reindexed from 1) G10 S79 L80 D208 H236 M237
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0016298 lipase activity
GO:0016787 hydrolase activity
GO:0080030 methyl indole-3-acetate esterase activity
GO:0080031 methyl salicylate esterase activity
GO:0080032 methyl jasmonate esterase activity
Biological Process
GO:0009694 jasmonic acid metabolic process
GO:0009696 salicylic acid metabolic process
GO:0009862 systemic acquired resistance, salicylic acid mediated signaling pathway
GO:0045087 innate immune response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1xkl, PDBe:1xkl, PDBj:1xkl
PDBsum1xkl
PubMed15668381
UniProtQ6RYA0|SABP2_TOBAC Salicylic acid-binding protein 2 (Gene Name=SABP2)

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