Structure of PDB 5k91 Chain A Binding Site BS01

Receptor Information
>5k91 Chain A (length=174) Species: 395961 (Cyanothece sp. PCC 7425) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGASAWRLQGFASN
IRYAIRTELEALQAVQPMLNRAEAILAVLIPIKKSAQWWEMAQDERRDIF
ERESHHTAVGLEYLPGVARRLLHCRDLGEEFDFLTWFEFAPEHSSAFNEL
LLRMRASKEWEYVEREVEVWLKRL
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 chain5k91 Chain A Residue 201 [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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PDB5k91 Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies.
Resolution1.18 Å
Binding residue
(original residue number in PDB)		I59 R60 Y61 A62 L70 I90 K92 F108 H114 G118 R127 F141 F145 L158 L159 W168
Binding residue
(residue number reindexed from 1)		I51 R52 Y53 A54 L62 I82 K84 F100 H106 G110 R119 F133 F137 L150 L151 W160
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:5k91, PDBe:5k91, PDBj:5k91
PDBsum5k91
PubMed29142780
UniProtB8HNS6

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