Structure of PDB 3f63 Chain B Binding Site BS01

Receptor Information

>3f63 Chain B (length=216) Species: 7168 (Anopheles dirus)

MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKLNPQH
CIPTLVDEDGFVLWESRAIQIYLVEKYGAHDADLAERLYPSDPRRRAVVH
QRLFFDVAVLYQRFAEYYYPQIFGQKVPVGDPGRLRSMEQALEFLNTFLE
GEQYVAGGDDPTIADLSILATIATYEVAGYDLRRYENVQRWYERTSAIVP
GADKNVEGAKVFGRYF

Ligand information

• Ligand ID: GTX
• InChI: InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
• InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-O
• SMILES:
  CACTVS 3.341: CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
  CACTVS 3.341: CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
  ACDLabs 10.04: O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
  OpenEye OEToolkits 1.5.0: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
  OpenEye OEToolkits 1.5.0: CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
• Formula: C16 H30 N3 O6 S
• Name: S-HEXYLGLUTATHIONE
• PDB chain: 3f63 Chain B Residue 220

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3f63 Structural contributions of delta class glutathione transferase active-site residues to catalysis
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): S9 P11 L33 H50 C51 I52 E65 S66 F212 Y215
• Binding residue (residue number reindexed from 1): S9 P11 L33 H50 C51 I52 E65 S66 F212 Y215
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): S9
• Catalytic site (residue number reindexed from 1): S9
• 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:3f63, PDBe:3f63, PDBj:3f63
• PDBsum: 3f63
• PubMed: 20196771
• UniProt: Q9GN60