Structure of PDB 4w7j Chain B Binding Site BS01

Receptor Information

>4w7j Chain B (length=447) Species: 29892 (Auricularia auricula-judae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TSLNTIDIQGDILVGMHKQKQLFYFFAINDPATFKTHLASDIAPVVASVT
QLSNVATQPLVALNIAFSNTGLLALGVTDNLGDSLFANGQAKDATSFKES
TSSWVPQFAGTGIHGVIILASDTTDLIDQQVASIESTFGSSISKLYSLSA
SIRPGNEAGHEMFGFLDGIAQPAINGFNTPLPGQNIVDAGVIITGATNDP
ITRPSWAVGGSFLAFRQLEQLVPEFNKYLLDNAPAGSGSLQARADLLGAR
MVGRWKSGAPIDLTPTADDPALGADAQRNNNFTYSHAGFDLGSDQSHCPF
SAHIRKTRPRADLGGSLTPPNLSAGANSIMRSGIPYGPEVTSAESASNTT
TQERGLAFVAYQAQLSQGFHFLQQTWADNANFPPGKTPATVGLDPIIGQN
NGQPRVVNGLLPSNSSASLSIPQFVVSHGGEYFFSPPISAIGGRLSA

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

4w7j 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	4w7j Catalytic surface radical in dye-decolorizing peroxidase: a computational, spectroscopic and site-directed mutagenesis study.
Resolution	1.79 Å
Binding residue (original residue number in PDB)	E162 G169 I170 A171 Q221 R255 H304 I305 T308 R309 R332 F359 F370 L373 I397 I398
Binding residue (residue number reindexed from 1)	E161 G168 I169 A170 Q220 R254 H303 I304 T307 R308 R331 F358 F369 L372 I396 I397
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:4w7j, PDBe:4w7j, PDBj:4w7j
PDBsum	4w7j
PubMed	25495127
UniProt	I2DBY1\|DYP_AURAJ Dye-decolorizing peroxidase AauDyP1 (Gene Name=dyp1)

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