Structure of PDB 5adw Chain A Binding Site BS02

Receptor Information
>5adw Chain A (length=287) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKV
VGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFY
DKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNE
IEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIK
VGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKA
AQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
Ligand information
Ligand IDEHS
InChIInChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12-/m0/s1
InChIKeyKLXJDVFEFZPIMN-RYUDHWBXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O
CACTVS 3.385OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O
FormulaC20 H20 N2 O11
Name2S-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-[(2S)-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-HYDROXY-PROPANOYL]OXY-PROPANOIC ACID
ChEMBL
DrugBank
ZINCZINC000142623932
PDB chain5adw Chain A Residue 312 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5adw Bacteria in an Intense Competition for Iron: Key Component of the Campylobacter Jejuni Iron Uptake System Scavenges Enterobactin Hydrolysis Product.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q98 R118 R205 T226 H227 R249 Y288
Binding residue
(residue number reindexed from 1)		Q75 R95 R182 T203 H204 R226 Y265
Annotation score1
Binding affinityMOAD: Kd=10.1nM
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:5adw, PDBe:5adw, PDBj:5adw
PDBsum5adw
PubMed27162326
UniProtQ0P8Q4

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