Structure of PDB 5k8z Chain D Binding Site BS01

Receptor Information
>5k8z Chain D (length=181) Species: 395961 (Cyanothece sp. PCC 7425) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVAEIPLDSAWR
LQGFASNIRYAIRTELEALQAVQPMLNRAEAILAVLIPIKKSAQWWEMAQ
DERRDIFERESHHTAVGLEYLPGVARRLLHCRDLGEEFDFLTWFEFAPEH
SSAFNELLLRMRASKEWEYVEREVEVWLKRL
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 chain5k8z Chain D Residue 202 [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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PDB5k8z Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I59 R60 Y61 A62 L70 I90 K92 F108 H114 G118 R127 L129 F141 T143 F145 L158 M162 W168
Binding residue
(residue number reindexed from 1)		I58 R59 Y60 A61 L69 I89 K91 F107 H113 G117 R126 L128 F140 T142 F144 L157 M161 W167
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5k8z, PDBe:5k8z, PDBj:5k8z
PDBsum5k8z
PubMed29142780
UniProtB8HNS6

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