Structure of PDB 6t48 Chain C Binding Site BS01

Receptor Information

>6t48 Chain C (length=243) Species: 1330520 (Enterovirus F)

GIPTLYTPGSGQFLTTDDFQTPCMLPKFQPTPVIDIPGEVKNFLEVVQVE
SLVEINNVESAEGVARYRIPLNVQDAMDGQIMALRVDPGIDGPMQSTLLG
VFTRYYAQWSGSLDFTFMFCGTFMTTGKVIIAYTPPGGDQPTNRRQAMLG
THVVWDFGLQSSITLVVPWISSGHFRGTTLENTIYKYRYYEAGYITMWYQ
TNMVVPPNFPTTASILMFVAAQPNFSLRILKDRPDISQEGALQ

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: 6t48 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t48 Glutathione facilitates enterovirus assembly by binding at a druggable pocket.
• Resolution: 2.17 Å
• Binding residue (original residue number in PDB): Q238 G240
• Binding residue (residue number reindexed from 1): Q238 G240
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.22.28: picornain 3C.
  3.4.22.29: picornain 2A.
  3.6.1.15: nucleoside-triphosphate phosphatase.

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

• PDB: RCSB:6t48, PDBe:6t48, PDBj:6t48
• PDBsum: 6t48
• PubMed: 31909201
• UniProt: Q2LKZ0