Structure of PDB 5oah Chain A Binding Site BS02

Receptor Information
>5oah 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 chain5oah Chain A Residue 402 [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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PDB5oah Redox-switchable siderophore anchor enables reversible artificial metalloenzyme assembly
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q98 R118 K121 R205 H227 R249 Y288
Binding residue
(residue number reindexed from 1)		Q76 R96 K99 R183 H205 R227 Y266
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.31,Kd=4.9nM
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:5oah, PDBe:5oah, PDBj:5oah
PDBsum5oah
PubMed
UniProtQ0P8Q4

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