Structure of PDB 2aaw Chain A Binding Site BS01

Receptor Information

>2aaw Chain A (length=205) Species: 5833 (Plasmodium falciparum)

MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKK
EKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIF
CGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHKYYFVGN
NLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNR
KESVY

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: 2aaw Chain A Residue 220

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2aaw Plasmodium falciparum glutathione S-transferase--structural and mechanistic studies on ligand binding and enzyme inhibition.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): Y9 Q58 V59 Q71 S72 F116
• Binding residue (residue number reindexed from 1): Y9 Q58 V59 Q71 S72 F116
• Annotation score: 2
• Binding affinity: MOAD: Ki=35uM

Enzymatic activity

• Catalytic site (original residue number in PDB): Y9 K15 R20
• Catalytic site (residue number reindexed from 1): Y9 K15 R20
• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:2aaw, PDBe:2aaw, PDBj:2aaw
• PDBsum: 2aaw
• PubMed: 16385005
• UniProt: Q8ILQ7|GST_PLAF7 Glutathione S-transferase (Gene Name=GST)