Structure of PDB 8dp7 Chain A Binding Site BS01

Receptor Information

>8dp7 Chain A (length=265) Species: 570508 (Helicobacter pylori P12)

PLVVATKPSSEQYILGEILSLLLEKHHIPIKRAFGIGGGTMNIHPALIRG
DFDLYVEYTGTAWVNTLKNPLTQKVDFETIKKRYEKEFNLLWVGLLGFNN
TYSLAISKEDAQKYAIETFSDLAFHSPNFDFGAEFDFFEREDAFKGLMKA
YRFHFRSLHEMDINLRYKSFESHKINALDVFTTDAQIKELDLKVLKDDKG
FFPNYQAGIVIRKETIKKYPEALKILEKLDSKINDETMQDLNYQVEVLKK
SPKIVAKDFLERLGL

Ligand information

• Ligand ID: LW8
• InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
• InChIKey: SSISHJJTAXXQAX-ZETCQYMHSA-O
• SMILES:
  OpenEye OEToolkits 2.0.7: C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O
  OpenEye OEToolkits 2.0.7: C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O
  CACTVS 3.385: C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O
  CACTVS 3.385: C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(O)=O
• Formula: C9 H16 N3 O2 S
• Name: trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
• ChEMBL: CHEMBL4303270
• ZINC: ZINC000001530224
• PDB chain: 8dp7 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8dp7 A microbial transporter of the dietary antioxidant ergothioneine.
• Resolution: 3.35 Å
• Binding residue (original residue number in PDB): K295 Y346 T349 R428 I451 F469 Y493
• Binding residue (residue number reindexed from 1): K7 Y58 T61 R140 I163 F181 Y205
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0022857 transmembrane transporter activity

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0043190 ATP-binding cassette (ABC) transporter complex

External links

• PDB: RCSB:8dp7, PDBe:8dp7, PDBj:8dp7
• PDBsum: 8dp7
• PubMed: 36347253
• UniProt: B6JM49