Structure of PDB 4fil Chain C Binding Site BS01

Receptor Information
>4fil Chain C (length=256) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKRIAVVAPTYAGGLKKLGANIVAVNQQVDQSKVLKDKFKGVTKIGDGDV
EKVAKEKPDLIIVYSTDKDIAAYQAVAPTVVVDYNKHKYLEQQEMLGKIV
GKEDKVKAWKKDWEETTAKDGKEIKKAIGQDATVSLFDEFDKKLYTYGDN
WGRGGEVLYQAFGLKMQPEQQKLTAKAGWAEVKQEEIEKYAGDYIVSTSE
GKPTPGYESTNMWKNLKATKEGHIVKVDAGTYWYNDPYTLDFMRKDLKEK
LIKAAK
Ligand information
Ligand ID0UE
InChIInChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3
InChIKeySRMBQCVUAVULDJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N@@](O2)C(=O|3)CCC(=O)NCCCCC[N@]1O4)N(CCCCCN)O5
ACDLabs 12.01O=C2NCCCCCN5O[Fe]314(ON(C(=O1)CC2)CCCCCNC(=O)CCC(=O3)N(O4)CCCCCN)O=C5C
OpenEye OEToolkits 1.7.6CC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCN
CACTVS 3.370CC1=O|[Fe]2|345|O=C(CCC(=O)NCCCCC[N](O2)C(=O|3)CCC(=O)NCCCCC[N]1O4)N(CCCCCN)O5
FormulaC25 H45 Fe N6 O8
NameFerrioxamine B
ChEMBL
DrugBank
ZINC
PDB chain4fil Chain C Residue 401 [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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PDB4fil Crystal and solution structure analysis of FhuD2 from Staphylococcus aureus in multiple unliganded conformations and bound to ferrioxamine-B.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T56 Q74 Y110 T112 Y130 F186 Y191 Y193 W197 R199 W225 W279 Y280
Binding residue
(residue number reindexed from 1)		T10 Q28 Y64 T66 Y84 F140 Y145 Y147 W151 R153 W179 W233 Y234
Annotation score1
Binding affinityMOAD: Kd=0.034uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4fil, PDBe:4fil, PDBj:4fil
PDBsum4fil
PubMed24606332
UniProtA0A0H3JWU6

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