Structure of PDB 1k2v Chain N Binding Site BS01

Receptor Information
>1k2v Chain N (length=262) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIDPNRIVALEWLPVELLLALGIVPYGVADTINYRLWVSEPPLPDSVIDV
GLRTEPNLELLTEMKPSFMVWSAGYGPSPEMLARIAPGRGFNFSDGKQPL
AMARKSLTEMADLLNLQSAAETHLAQYEDFIRSMKPRFVKRGARPLLLTT
LIDPRHMLVFGPNSLFQEILDEYGIPNAWQGETNFWGSTAVSIDRLAAYK
DVDVLCFDHDNSKDMDALMATPLWQAMPFVRAGRFQRVPAVWFYGATLSA
MHFVRVLDNAIG
Ligand information
Ligand IDDEF
InChIInChI=1S/C27H49N6O11S.Fe/c1-3-25(36)31(39)20-10-4-7-17-28-23(34)13-15-26(37)32(40)21-11-5-8-18-29-24(35)14-16-27(38)33(41)22-12-6-9-19-30-44-45(2,42)43;/h30H,3-22H2,1-2H3,(H,28,34)(H,29,35);/q-3;+3
InChIKeyUZNCKXZKODNQDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2
CACTVS 3.385CCC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2
OpenEye OEToolkits 2.0.7CCC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNOS(=O)(=O)C
FormulaC27 H49 Fe N6 O11 S
NameDEFEROXAMINE MESYLATE FE(III) COMPLEX
ChEMBL
DrugBank
ZINC
PDB chain1k2v Chain N Residue 1 [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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PDB1k2v X-ray crystallographic structures of the Escherichia coli periplasmic protein FhuD bound to hydroxamate-type siderophores and the antibiotic albomycin.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		W43 W68 R84 Y106 L189 W217 W273 F274 Y275
Binding residue
(residue number reindexed from 1)		W12 W37 R53 Y75 L158 W186 W242 F243 Y244
Annotation score4
Binding affinityMOAD: Kd=36uM
PDBbind-CN: -logKd/Ki=4.44,Kd=36uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0006826 iron ion transport
GO:0015687 ferric-hydroxamate import into cell
GO:0098711 iron ion import across plasma membrane
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1k2v, PDBe:1k2v, PDBj:1k2v
PDBsum1k2v
PubMed11805094
UniProtP07822|FHUD_ECOLI Iron(3+)-hydroxamate-binding protein FhuD (Gene Name=fhuD)

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