Structure of PDB 5de0 Chain B Binding Site BS01

Receptor Information
>5de0 Chain B (length=298) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSQTAILPEAGPFALYTLLKVRQNHAHVLQALKALPALVEEINQNQPGAE
LTVSVAFSKGFWSHFEMASPPELIDFPELGEGETHAPSTDVDVLIHCHAT
RHDLLFYTLRKGISDIAQDIEIVDETYGFRYLDARDMTGFIDGTENPKAE
KRAEVALVADGDFAGGSYVMVQRFVHNLPAWNRLNLAAQEKVIGRTKPDS
VELENVPAASHVGRVDIKEEGKGLKIVRHSLPYGSVSGDHGLLFIAYCHT
LHNFKTMLESMYGVTDGKTDQLLRFTKAVTGAYFFAPSQVMLQELTLK
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 chain5de0 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5de0 A Dye-Decolorizing Peroxidase from Vibrio cholerae.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		D138 I143 D144 G145 T146 E147 Q174 F176 H178 R197 H213 V217 D218 R230 L244 F246 M259 M263 L274
Binding residue
(residue number reindexed from 1)		D136 I141 D142 G143 T144 E145 Q172 F174 H176 R195 H211 V215 D216 R228 L242 F244 M257 M261 L272
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5de0, PDBe:5de0, PDBj:5de0
PDBsum5de0
PubMed26431465
UniProtQ9KQ59

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