Structure of PDB 5ag1 Chain B Binding Site BS01

Receptor Information
>5ag1 Chain B (length=445) Species: 29892 (Auricularia auricula-judae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNTDDIQGDILVGMHKQKQLFYFFAINDPATFKTHLASDIAPVVASVTQL
SNVATQPLVALNIAFSNTGLLALGVTDNLGDSLFANGQAKDATSFKESTS
SWVPQFAGTGIHGVIILASDTTDLIDQQVASIESTFGSSISKLYSLSASI
RPGNEAGHEMFGFLDGIAQPAINGFNTPLPGQNIVDAGVIITGATNDPIT
RPSWAVGGSFLAFRQLEQLVPEFNKYLLDNAPAGSGSLQARADLLGARMV
GRWKSGAPIDLTPTADDPALGADAQRNNNFTYSHAGFDLGSDQSHCPFSA
HIRKTRPRADLGGSLTPPNLSAGANSIMRSGIPYGPEVTSAESASNTTTQ
ERGLAFVAYQAQLSQGFHFLQQTWADNANFPPGKTPATVGLDPIIGQNNG
QPRVVNGLLPSNSSASLSIPQFVVSHGGEYFFSPPISAIGGRLSA
Ligand information
Ligand IDN7H
InChIInChI=1S/C34H33N5O6.Fe/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(39(44)45)33-19(6)23(10-12-31(42)43)29(38-33)15-28-22(9-11-30(40)41)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,40,41,42,43);/q;+4/p-4/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;
InChIKeyKYBKYUQKNYQUQX-GYHFSKQYSA-J
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C=C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=O)[O-])C)N(=O)=O)C(=C3C=C)C
ACDLabs 12.01[O-]C(=O)CCC1=C(C=7[N+]3=C1C=C5C(=C(C6=C(N(=O)=O)C8=[N+]4C(=Cc2c(c(c(n2[Fe]34N56)C=7)\C=C)C)C(\C=C)=C8C)C)CCC([O-])=O)C
CACTVS 3.385CC1=C(CCC([O-])=O)C2=[N@+]3C1=Cc4n5c(C=C6C(=C(C)C7=[N@+]6[Fe@]35[N@@]8C(=C2)C(=C(C)C8=C7[N](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C
CACTVS 3.385CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc4n5c(C=C6C(=C(C)C7=[N+]6[Fe]35[N]8C(=C2)C(=C(C)C8=C7[N](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C
FormulaC34 H29 Fe N5 O6
NameDELTA-MESO NITROHEME
ChEMBL
DrugBank
ZINC
PDB chain5ag1 Chain B Residue 1456 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ag1 Crystallographic Trapping of a Covalently Modified Heme in a Dye-Decolorizing Peroxidase
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E162 D168 G169 I170 A171 Q221 V253 R255 H304 I305 T308 R309 R332 L357 F359 F370 I398 V426
Binding residue
(residue number reindexed from 1)		E159 D165 G166 I167 A168 Q218 V250 R252 H301 I302 T305 R306 R329 L354 F356 F367 I395 V423
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.19: dye decolorizing peroxidase.
1.11.1.7: peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0140825 lactoperoxidase activity
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
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:5ag1, PDBe:5ag1, PDBj:5ag1
PDBsum5ag1
PubMed
UniProtI2DBY1|DYP_AURAJ Dye-decolorizing peroxidase AauDyP1 (Gene Name=dyp1)

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