Structure of PDB 5a1j Chain A Binding Site BS02

Receptor Information

>5a1j Chain A (length=288) Species: 197 (Campylobacter jejuni)

MLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDK
VVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKF
YDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKN
EIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENI
KVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTK
AAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK

Ligand information

• Ligand ID: LCM
• InChI: InChI=1S/C18H20N2O6/c21-13-7-3-5-11(15(13)23)17(25)19-9-1-2-10-20-18(26)12-6-4-8-14(22)16(12)24/h3-8,21-24H,1-2,9-10H2,(H,19,25)(H,20,26)
• InChIKey: FBRVRHJYPWFVCL-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O
  ACDLabs 12.01: O=C(c1cccc(O)c1O)NCCCCNC(=O)c2cccc(O)c2O
  CACTVS 3.370: Oc1cccc(C(=O)NCCCCNC(=O)c2cccc(O)c2O)c1O
• Formula: C18 H20 N2 O6
• Name: N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide);
  4-LICAM
• ChEMBL: CHEMBL3409788
• ZINC: ZINC000038543559
• PDB chain: 5a1j Chain A Residue 1312

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a1j Interactions of a Periplasmic Binding Protein with a Tetradentate Siderophore Mimic.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): Q98 R118 R205 T226 H227 R249 L253 Y288
• Binding residue (residue number reindexed from 1): Q76 R96 R183 T204 H205 R227 L231 Y266
• 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:5a1j, PDBe:5a1j, PDBj:5a1j
• PDBsum: 5a1j
• PubMed: 23512642
• UniProt: Q0P8Q4