Structure of PDB 5nku Chain A Binding Site BS01

Receptor Information
>5nku Chain A (length=179) Species: 395961 (Cyanothece sp. PCC 7425) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVPLDSAWRLQ
GFASNIRYAIRTELEALQAVQPMLNRAEAILAVLIPIKKSAQWWEMAQDE
RRDIFERESHHTAVGLEYLPGVARRLLHCRDLGEEFDFLTWFEFAPEHSS
AFNELLLRMRASKEWEYVEREVEVWLKRL
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain5nku 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

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PDB5nku Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I59 R60 Y61 A62 L70 I90 K92 F108 H114 G118 R127 F141 T143 F145 L158 L159 M162 W168
Binding residue
(residue number reindexed from 1)		I56 R57 Y58 A59 L67 I87 K89 F105 H111 G115 R124 F138 T140 F142 L155 L156 M159 W165
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5nku, PDBe:5nku, PDBj:5nku
PDBsum5nku
PubMed29142780
UniProtB8HNS6

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