Structure of PDB 1esz Chain A Binding Site BS01

Receptor Information
>1esz Chain A (length=260) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPNRIVALEWLPVELLLALGIVPYGVADTINYRLWVSEPPLPDSVIDVG
LRTEPNLELLTEMKPSFMVWSAGYGPSPEMLARIAPGRGFNFSDGKQPLA
MARKSLTEMADLLNLQSAAETHLAQYEDFIRSMKPRFVKRGARPLLLTTL
IDPRHMLVFGPNSLFQEILDEYGIPNAWQGETNFWGSTAVSIDRLAAYKD
VDVLCFDHDNSKDMDALMATPLWQAMPFVRAGRFQRVPAVWFYGATLSAM
HFVRVLDNAI
Ligand information
Ligand IDCPO
InChIInChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29+;/m0./s1
InChIKeyFQIVLXIUJLOKPL-FMHWUFKWSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N[CH]1CCC[N]2O[Fe]3|45(|O=C(C=C(C)CCO)[N](CCC[CH]6NC(=O)[CH](CCC[N](O3)C(=O|4)C=C(C)CCOC1=O)NC6=O)O5)|O=C2C=C(C)CCO
CACTVS 3.352CC(=O)N[C@@H]1CCC[N@]2O[Fe]3|45(|O=C(\C=C(/C)CCO)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O5)|O=C2\C=C(C)\CCO
OpenEye OEToolkits 1.7.0CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO
OpenEye OEToolkits 1.7.0C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCC[C@H](C(=O)OCC1)NC(=O)C)C=C(C)CCO
FormulaC35 H53 Fe N6 O13
NameCOPROGEN
ChEMBL
DrugBank
ZINC
PDB chain1esz Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1esz X-ray crystallographic structures of the Escherichia coli periplasmic protein FhuD bound to hydroxamate-type siderophores and the antibiotic albomycin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E42 W68 R84 S103 Y106 I183 W217 W273 F274 Y275
Binding residue
(residue number reindexed from 1)		E10 W36 R52 S71 Y74 I151 W185 W241 F242 Y243
Annotation score1
Binding affinityMOAD: Kd=0.3uM
PDBbind-CN: -logKd/Ki=6.52,Kd=0.3uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1esz, PDBe:1esz, PDBj:1esz
PDBsum1esz
PubMed11805094
UniProtP07822|FHUD_ECOLI Iron(3+)-hydroxamate-binding protein FhuD (Gene Name=fhuD)

[Back to BioLiP]