Structure of PDB 4g19 Chain A Binding Site BS01

Receptor Information

>4g19 Chain A (length=251)

AQPIVFYDIPSNERIKHSPWSPNTWKIRYALNYKGLKYKTEWVEYPDIAG
VVQKLGGKPTEKTPDGRDHYTLPVIYDPNTKKVVEDSAAIAKYLDETYPD
TPKLFPAGTDAFQAAFLDFAWPVLGFPVFMLVILDTANSLLPRSHDYFRS
TREQKFGKKLEELATEEEWAKVEAGLAKLKGYLDANGKGNDLLLMGAQGG
ITYSDIQIASFFVWAKIIWGEGSEKWKRLISLHDGKWAQFYAQFTKFEQV
D

Ligand information

• Ligand ID: GSH
• InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
• InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
• SMILES:
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
  OpenEye OEToolkits 1.7.6: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
• Formula: C10 H17 N3 O6 S
• Name: GLUTATHIONE
• ChEMBL: CHEMBL1543
• DrugBank: DB00143
• ZINC: ZINC000003830891
• PDB chain: 4g19 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4g19 Characterization of a Phanerochaete chrysosporium Glutathione Transferase Reveals a Novel Structural and Functional Class with Ligandin Properties.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S22 N24 Y46 H70 T72 L73 D87 S88 Y148 R153
• Binding residue (residue number reindexed from 1): S21 N23 Y45 H69 T71 L72 D86 S87 Y147 R152
• Annotation score: 4
• Binding affinity: MOAD: ic50=261.5uM
  PDBbind-CN: -logKd/Ki=3.58,IC50=261.5uM

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:4g19, PDBe:4g19, PDBj:4g19
• PDBsum: 4g19
• PubMed: 23007392
• UniProt: I6ZUH3