Structure of PDB 2wb9 Chain A Binding Site BS02

Receptor Information

>2wb9 Chain A (length=210) Species: 6192 (Fasciola hepatica)

DKQHFKLWYFQFRGRAEPIRLLLTCAGVKFEDYQFTMDQWPTIKPTLPGG
RVPLLDVTGPDGKLRRYQESMAIARLLARQFKMMGETDEEYYLIERIIGE
CEDLYREVYTIFRTPQGEKEAKIKEFKENNGPTLLKLVSESLESSGGKHV
AGNRITLGDLFLFTTLTHVMETVPGFLEQKFPKLHEFHKSLPTSCSRLSE
YLKKRAKTPF

Ligand information

• Ligand ID: CYS
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CS)C(O)=O
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)S
  CACTVS 3.341: N[C@@H](CS)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CS
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)S
• Formula: C3 H7 N O2 S
• Name: CYSTEINE
• ChEMBL: CHEMBL863
• DrugBank: DB00151
• ZINC: ZINC000000895042
• PDB chain: 2wb9 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wb9 The 1.6 Angstrom Crystal Structure of the Fasciola Hepatica Sigma Class Gst
• Resolution: 1.59 Å
• Binding residue (original residue number in PDB): Y10 F13 G15 R16 Y106 Y110
• Binding residue (residue number reindexed from 1): Y9 F12 G14 R15 Y105 Y109
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): Y10 R16 R21
• Catalytic site (residue number reindexed from 1): Y9 R15 R20
• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0016740 transferase activity

Biological Process

• GO:0006749 glutathione metabolic process

External links

• PDB: RCSB:2wb9, PDBe:2wb9, PDBj:2wb9
• PDBsum: 2wb9
• UniProt: Q06A71