Structure of PDB 4w7k Chain B Binding Site BS01

Receptor Information

>4w7k Chain B (length=446) Species: 29892 (Auricularia auricula-judae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLNTIDIQGDILVGMHKQKQLFYFFAINDPATFKTHLASDIAPVVASVTQ
LSNVATQPLVALNIAFSNTGLLALGVTDNLGDSLFANGQAKDATSFKEST
SSWVPQFAGTGIHGVIILASDTTDLIDQQVASIESTFGSSISKLSSLSAS
IRPGNEAGHEMFGFLDGIAQPAINGFNTPLPGQNIVDAGVIITGATNDPI
TRPSWAVGGSFLAFRQLEQLVPEFNKYLLDNAPAGSGSLQARADLLGARM
VGRWKSGAPIDLTPTADDPALGADAQRNNNFTYSHAGFDLGSDQSHCPFS
AHIRKTRPRADLGGSLTPPNLSAGANSIMRSGIPYGPEVTSAESASNTTT
QERGLAFVAYQAQLSQGFHFLQQTWADNANFPPGKTPATVGLDPIIGQNN
GQPRVVNGLLPSNSSASLSIPQFVVSHGGEYFFSPPISAIGGRLSA

Ligand information

Ligand ID

HEM

InChI

InChI=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-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(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 3.385	CC1=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 12.01	C=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

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

4w7k Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4w7k Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study.
Resolution	1.05 Å
Binding residue (original residue number in PDB)	E162 D168 G169 I170 A171 Q221 R255 H304 I305 T308 R309 R332 L357 F359 F370 I398
Binding residue (residue number reindexed from 1)	E160 D166 G167 I168 A169 Q219 R253 H302 I303 T306 R307 R330 L355 F357 F368 I396
Annotation score	1

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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Cellular Component

External links

PDB	RCSB:4w7k, PDBe:4w7k, PDBj:4w7k
PDBsum	4w7k
PubMed	25495127
UniProt	I2DBY1\|DYP_AURAJ Dye-decolorizing peroxidase AauDyP1 (Gene Name=dyp1)

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