Structure of PDB 3tlk Chain B Binding Site BS01

Receptor Information

>3tlk Chain B (length=291) Species: 83333 (Escherichia coli K-12)

DWPRQITDSRGTHTLESQPQRIVSTSVTLTGSLLAIDAPVIASGATTPNN
RVADDQGFLRQWSKVAKERKLQRLYIGEPSAEAVAAQMPDLILISATGGD
SALALYDQLSTIAPTLIINYDDKSWQSLLTQLGEITGHEKQAAERIAQFD
KQLAAAKEQIKLPPQPVTAIVYTAAAHSANLWTPESAQGQMLEQLGFTLA
KLPAGLNASQSQGKRHDIIQLGGENLAAGLNGESLFLFAGDQKDADAIYA
NPLLAHLPAVQNKQVYALGTETFRLDYYSAMQVLDRLKALF

Ligand information

• Ligand ID: EB4
• InChI: InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1
• InChIKey: SERBHKJMVBATSJ-BZSNNMDCSA-N
• SMILES:
  ACDLabs 10.04: O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O)c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O
  CACTVS 3.341: Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O
  CACTVS 3.341: Oc1cccc(C(=O)N[CH]2COC(=O)[CH](COC(=O)[CH](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O
• Formula: C30 H27 N3 O15
• Name: N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide);
  Enterobactin
• ChEMBL: CHEMBL432995
• PDB chain: 3tlk Chain A Residue 330

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tlk Crystal structure of holo FepB
• Resolution: 1.853 Å
• Binding residue (original residue number in PDB): R78 T200
• Binding residue (residue number reindexed from 1): R51 T173
• Annotation score: 4

External links

• PDB: RCSB:3tlk, PDBe:3tlk, PDBj:3tlk
• PDBsum: 3tlk
• UniProt: P0AEL6|FEPB_ECOLI Ferric enterobactin-binding periplasmic protein FepB (Gene Name=fepB)