Structure of PDB 7xjp Chain B Binding Site BS01

Receptor Information
>7xjp Chain B (length=509) Species: 3701 (Arabidopsis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSSLKGSALGKLVVTSGLLHSSWSKILEIHNSGLEFQIHREEKFTLVVF
SAPPICRSSSSDSTLLHVKDKENPFPFLCSENNPSFSLHTPAFNLFTSAS
TSLTYLKSELLQTLKSEKPVIITGAALGGSVASLYTLWLLETIEPTLKRP
LCITFGSPLIGDASLQQILENSVRNSCFLHVVSAQTRIKMDFFKPFGTFL
ICFDSGCVCIEDHVAVTELLNGVDYSQVLNRLDQSMLSLADSRLIPEDVI
KGIEKRAEMKNLRFDMMFKKLNDMKISMAYIEWYKKKCKEVKIGYYDRFK
TQLAFPSKEFDINIKNHHKSELNRFWKSVVEEVERRPQSDASILKRRFLF
SGNNYRRMIEPLDIAEYYLEGRKEYRTTGRSHHYVMLEKWFGMESILIEK
ERCKKRDLSDLLTFDSCFWAEVEDSLIVINQLNTTVGMRDDVREVLTRKL
VEFEGYVWEIITKREVSPEIFLEESSFMKWWKEYKKIKGFNSSYLTEFMN
TRKYESYGK
Ligand information
Ligand IDAPR
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeySRNWOUGRCWSEMX-KEOHHSTQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H23 N5 O14 P2
NameADENOSINE-5-DIPHOSPHORIBOSE
ChEMBLCHEMBL1231026
DrugBank
ZINCZINC000017654550
PDB chain7xjp Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7xjp TIR-catalyzed ADP-ribosylation reactions produce signaling molecules for plant immunity.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		K301 M304 E308 S377 M384 D436 L438
Binding residue
(residue number reindexed from 1)		K275 M278 E282 S351 M358 D410 L412
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006952 defense response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7xjp, PDBe:7xjp, PDBj:7xjp
PDBsum7xjp
PubMed35857644
UniProtQ4F883|SG101_ARATH Senescence-associated carboxylesterase 101 (Gene Name=SAG101)

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