Structure of PDB 5adv Chain C Binding Site BS02

Receptor Information

>5adv Chain C (length=287) Species: 197 (Campylobacter jejuni)

LPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKV
VGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFY
DKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNE
IEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIK
VGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKA
AQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK

Ligand information

• Ligand ID: DBS
• InChI: InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1
• InChIKey: VDTYHTVHFIIEIL-LURJTMIESA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)O
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O
  CACTVS 3.341: OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
  ACDLabs 10.04: O=C(O)C(NC(=O)c1cccc(O)c1O)CO
  CACTVS 3.341: OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
• Formula: C10 H11 N O6
• Name: 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID;
  2,3,-DIHYDROXYBENZOYLSERINE
• DrugBank: DB02710
• PDB chain: 5adv Chain C Residue 1312

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5adv Bacteria in an Intense Competition for Iron: Key Component of the Campylobacter Jejuni Iron Uptake System Scavenges Enterobactin Hydrolysis Product.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): Q98 S116 G117 R118 R205 H227
• Binding residue (residue number reindexed from 1): Q75 S93 G94 R95 R182 H204
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Biological Process

• GO:0006826 iron ion transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:5adv, PDBe:5adv, PDBj:5adv
• PDBsum: 5adv
• PubMed: 27162326
• UniProt: Q0P8Q4