Structure of PDB 6mfl Chain A Binding Site BS01

Receptor Information

>6mfl Chain A (length=284) Species: 470 (Acinetobacter baumannii)

EPITVKHALGTTVIDHLPQRVAVLDMNEADFLDQLNVPIMGMPKDYVPHF
LEKYKKDAQIQDLGAIVQPNMERIYALKPDLILMTPLHVNQYQELSKIAP
TIHYDINFNNSESNHIGLVKDHMMTLGKIFNKEDLARQKVSELDEQVKQV
QAVTANRPERALVVLHNNGAFSNFGIQSRYGFIFNAFGVKPASGVVDHGQ
PISSEFIKKADPDILYIVDRTAVMEHRPNINAASVENPLLRQTKAWKNGR
VIFVDADAWYTTAASPTSLKIVMEDVKKGYQLEH

Ligand information

• Ligand ID: OPV
• InChI: InChI=1S/C16H18N4O5/c1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10/h2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23)/t9-,13-/m0/s1
• InChIKey: YQXURFXJBIFMOA-ZANVPECISA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C[C@H]1[C@@H](C(=O)N(O1)CCc2c[nH]cn2)NC(=O)c3cccc(c3O)O
  CACTVS 3.385: C[CH]1ON(CCc2c[nH]cn2)C(=O)[CH]1NC(=O)c3cccc(O)c3O
  OpenEye OEToolkits 2.0.6: CC1C(C(=O)N(O1)CCc2c[nH]cn2)NC(=O)c3cccc(c3O)O
  CACTVS 3.385: C[C@@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c3cccc(O)c3O
• Formula: C16 H18 N4 O5
• Name: ~{N}-[(4~{S},5~{S})-2-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-3-oxidanylidene-1,2-oxazolidin-4-yl]-2,3-bis(oxidanyl)benzamide
• PDB chain: 6mfl Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mfl Crystal Structure of the Siderophore Binding Protein BauB Bound to an Unusual 2:1 Complex Between Acinetobactin and Ferric Iron.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): Y84 I104 V105 L125 R217 R261 M265 Y301 T302
• Binding residue (residue number reindexed from 1): Y46 I66 V67 L87 R179 R220 M224 Y260 T261
• Annotation score: 1
• Binding affinity: MOAD: Kd=160nM

Gene Ontology

Biological Process

• GO:0006826 iron ion transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:6mfl, PDBe:6mfl, PDBj:6mfl
• PDBsum: 6mfl
• PubMed: 30406986
• UniProt: Q76HK0