Structure of PDB 3wjc Chain B Binding Site BS01

Receptor Information
>3wjc Chain B (length=153) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPVHPFVAPLSYLLGTWRGQGEGEYPTIPSFRYGEEIRFSHSGKPVIAYT
QKTWKLESGAPLLAESGYFRPRPDGSIEVVIACSTGLVEVQKGTYNVDEQ
SIKLKSDLVGNASKVKEISREFELVDGKLSYVVRLSTTTNPLQPLLKAIL
DKL
Ligand information
Ligand IDRMD
InChIInChI=1S/C11H12NO2.C8H12.Rh/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-6-8-7-5-3-1;/h1-4H,5-8H2;1-2,7-8H,3-6H2;
InChIKeySZAWNSHHLUVDRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Rh]|1|2|3|4|5|6|7(|C8C|1C|2C|3(C|48)CCN9C(=O)CCC9=O)|C%10C|5CCC|6C|7CC%10
OpenEye OEToolkits 1.7.6C1CC2C3[Rh]245678(C1C4CC3)C9C5C6C7(C89)CCN1C(=O)CCC1=O
ACDLabs 12.01O=C1N(C(=O)CC1)CCC2%10C7C8C9C2[Rh]789%10456C3CCC6C5CCC34
FormulaC19 H24 N O2 Rh
Name[(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium
ChEMBL
DrugBank
ZINC
PDB chain3wjc Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wjc A Rhodium Complex-linked Hybrid Biocatalyst: Stereo-controlled Phenylacetylene Polymerization within an Engineered Protein Cavity
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E78 C96 L148 L158
Binding residue
(residue number reindexed from 1)		E65 C83 L135 L145
Annotation score1
Enzymatic activity
Enzyme Commision number 5.99.-.-
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3wjc, PDBe:3wjc, PDBj:3wjc
PDBsum3wjc
PubMed
UniProtO64527|NB_ARATH Peroxynitrite isomerase Rv2717c (Gene Name=At1g79260)

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