Structure of PDB 5de0 Chain D Binding Site BS01

Receptor Information
>5de0 Chain D (length=296) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQTAILPEAGPFALYTLLKVRQNHAHVLQALKALPALVEEINQNQPGAEL
TVSVAFSKGFWSHFEMASPPELIDFPELGEGETHAPSTDVDVLIHCHATR
HDLLFYTLRKGISDIAQDIEIVDETYGFRYLDARDMTGFIDGTENPKAEK
RAEVALVADGDFAGGSYVMVQRFVHNLPAWNRLNLAAQEKVIGRTKPDSV
ELENVPAASHVGRVDIKEEGKGLKIVRHSLPYGSVSGDHGLLFIAYCHTL
HNFKTMLESMYGVTDGKTDQLLRFTKAVTGAYFFAPSQVMLQELTL
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 D Residue 401 [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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PDB5de0 A Dye-Decolorizing Peroxidase from Vibrio cholerae.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		D138 I143 D144 G145 T146 E147 M172 F176 R197 H213 V217 I228 R230 L244 F246 M259 L274 T278
Binding residue
(residue number reindexed from 1)		D135 I140 D141 G142 T143 E144 M169 F173 R194 H210 V214 I225 R227 L241 F243 M256 L271 T275
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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