Structure of PDB 5a5v Chain A Binding Site BS02

Receptor Information
>5a5v Chain A (length=288) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLND
KVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSK
FYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIK
NEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDEN
IKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNERAQGILDNALVAKTK
AAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
Ligand information
Ligand IDPXJ
InChIInChI=1S/C20H24N2O6/c23-15-9-5-7-13(17(15)25)19(27)21-11-3-1-2-4-12-22-20(28)14-8-6-10-16(24)18(14)26/h5-10,23-26H,1-4,11-12H2,(H,21,27)(H,22,28)
InChIKeyJWUBPLNIABBTRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cccc(C(=O)NCCCCCCNC(=O)c2cccc(O)c2O)c1O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)O)C(=O)NCCCCCCNC(=O)c2cccc(c2O)O
FormulaC20 H24 N2 O6
NameN,N'-hexane-1,4-diylbis(2,3-dihydroxybenzamide)
ChEMBLCHEMBL5285407
DrugBank
ZINC
PDB chain5a5v Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5a5v Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		V97 Q98 R118 R205 T226 H227 R249 L253 Y288
Binding residue
(residue number reindexed from 1)		V76 Q77 R97 R184 T205 H206 R228 L232 Y266
Annotation score1
Binding affinityMOAD: Kd=33nM
PDBbind-CN: -logKd/Ki=7.48,Kd=33nM
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5a5v, PDBe:5a5v, PDBj:5a5v
PDBsum5a5v
PubMed28383577
UniProtQ0P8Q4

[Back to BioLiP]