Structure of PDB 2bu3 Chain B Binding Site BS01

Receptor Information

>2bu3 Chain B (length=204) Species: 1167 (Anabaena sp.)

NLIGFNSNEGEKLLLTSRSREDFFPLSMQFVTQVNQAYCGVASIIMVLNS
LGINAPYSPYRVFTQDNFFSNEKTKAVIAPEVVARQGMTLDELGRLIASY
GVKVKVNHASDTNIEDFRKQVAENLKQDGNFVIVNYLRKEIGQERGGHIS
PLAAYNEQTDRFLIMDVSRYKYPPVWVKTTDLWKAMNTVDSVSQKTRGFV
FVSK

Ligand information

• Ligand ID: 3GC
• InChI: InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
• InChIKey: RITKHVBHSGLULN-WHFBIAKZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.341: N[CH](CCC(=O)N[CH](CS)C(O)=O)C(O)=O
  CACTVS 3.341: N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N
  ACDLabs 10.04: O=C(O)C(NC(=O)CCC(C(=O)O)N)CS
• Formula: C8 H14 N2 O5 S
• Name: GAMMA-GLUTAMYLCYSTEINE
• ChEMBL: CHEMBL460831
• DrugBank: DB03408
• ZINC: ZINC000003870040
• PDB chain: 2bu3 Chain B Residue 1240

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bu3 A Papain-Like Enzyme at Work: Native and Acyl- Enzyme Intermediate Structures in Phytochelatin Synthesis.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): Q67 A68 C70 G122 M123 G182 D225 R232
• Binding residue (residue number reindexed from 1): Q36 A37 C39 G87 M88 G147 D190 R197
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.3.2.15: glutathione gamma-glutamylcysteinyltransferase.

Gene Ontology

Molecular Function

• GO:0016756 glutathione gamma-glutamylcysteinyltransferase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0010038 response to metal ion
• GO:0046938 phytochelatin biosynthetic process

External links

• PDB: RCSB:2bu3, PDBe:2bu3, PDBj:2bu3
• PDBsum: 2bu3
• PubMed: 16339904
• UniProt: Q8YY76