Structure of PDB 5ad1 Chain A Binding Site BS02

Receptor Information
>5ad1 Chain A (length=290) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLN
DKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQS
KFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDI
KNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDE
NIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAK
TKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
Ligand information
Ligand ID8LC
InChIInChI=1S/C22H28N2O6/c25-17-11-7-9-15(19(17)27)21(29)23-13-5-3-1-2-4-6-14-24-22(30)16-10-8-12-18(26)20(16)28/h7-12,25-28H,1-6,13-14H2,(H,23,29)(H,24,30)
InChIKeyDREKRZFIOMALFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O)c1O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)O)C(=O)NCCCCCCCCNC(=O)c2cccc(c2O)O
FormulaC22 H28 N2 O6
NameN,N'-OCTANE-1,8-DIYLBIS(2,3-DIHYDROXYBENZAMIDE)
ChEMBL
DrugBank
ZINCZINC000169538413
PDB chain5ad1 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ad1 Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length.
Resolution1.32 Å
Binding residue
(original residue number in PDB)		Q98 R118 K121 R205 T226 H227 R249 L253 Y288
Binding residue
(residue number reindexed from 1)		Q78 R98 K101 R185 T206 H207 R229 L233 Y268
Annotation score1
Binding affinityMOAD: Kd=58nM
PDBbind-CN: -logKd/Ki=7.24,Kd=58nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ad1, PDBe:5ad1, PDBj:5ad1
PDBsum5ad1
PubMed28383577
UniProtQ0P8Q4

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