Structure of PDB 1nf4 Chain B Binding Site BS01

Receptor Information
>1nf4 Chain B (length=169) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NREDRKAKVIEVLNKARAMELHAIHQYMNQHYSLDDMDYGELAANMKLIA
IDEMRHAENFAERIKELGGEPTTQKEGKVVTGQAVPVIYESDADQEDATI
EAYSQFLKVCKEQGDIVTARLFERIIEEEQAHLTYYENIGSHIKNLGDTY
LAKIAGTPSSTGTASKGFV
Ligand information
Ligand IDFEC
InChIInChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyFEDZMOFKVKOYTI-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O
CACTVS 3.341Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)C(=C8CCC(O)=O)C)C(=C(CCC(O)=O)C7=C4)C)CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O
ACDLabs 10.04O=C(O)CCC1=C(C7=[N+]3C1=Cc5c(c(c6C=C8[N+]4=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8C)CCC(=O)O)C)CCC(=O)O)C
CACTVS 3.341Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe@]56N7C(=CC8=[N+]5C(=Cc1n26)C(=C8CCC(O)=O)C)C(=C(CCC(O)=O)C7=C4)C)CCC(O)=O
FormulaC36 H36 Fe N4 O8
Name1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX;
FE-COPROPORPHYRIN III
ChEMBL
DrugBank
ZINC
PDB chain1nf4 Chain A Residue 1007 [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]
PDB1nf4 The nature of the di-iron site in the bacterioferritin from Desulfovibrio desulfuricans
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R20 H28 M31 Y35 K50 M57 S168
Binding residue
(residue number reindexed from 1)		R17 H25 M28 Y32 K47 M54 S165
Annotation score1
Enzymatic activity
Enzyme Commision number 1.16.3.1: ferroxidase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0004322 ferroxidase activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0015093 ferrous iron transmembrane transporter activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006826 iron ion transport
GO:0006879 intracellular iron ion homeostasis
GO:0006880 intracellular sequestering of iron ion
GO:0034755 iron ion transmembrane transport
Cellular Component
GO:0005575 cellular_component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1nf4, PDBe:1nf4, PDBj:1nf4
PDBsum1nf4
PubMed12627224
UniProtQ93PP9|BFR_DESDA Bacterioferritin (Gene Name=bfr)

[Back to BioLiP]