Structure of PDB 5od5 Chain A Binding Site BS02

Receptor Information
>5od5 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]
MLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDK
VVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKF
YDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKN
EIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENI
KVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTK
AAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
Ligand information
Ligand ID95B
InChIInChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1
InChIKeyKQPFLOCEYZIIRD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)O)NC(=O)c2cccc(c2O)O
CACTVS 3.385OC(=O)[CH](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c2O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O
FormulaC20 H22 N2 O8
NameAzotochelin
ChEMBLCHEMBL494132
DrugBank
ZINCZINC000003650087
PDB chain5od5 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5od5 Redox-switchable siderophore anchor enables reversible artificial metalloenzyme assembly
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q98 R118 K121 R205 R249 Y288
Binding residue
(residue number reindexed from 1)		Q76 R96 K99 R183 R227 Y266
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,Kd=18.3nM
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:5od5, PDBe:5od5, PDBj:5od5
PDBsum5od5
PubMed
UniProtQ0P8Q4

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