Structure of PDB 3vxj Chain A Binding Site BS01

Receptor Information
>3vxj Chain A (length=438) Species: 5331 (Bjerkandera adusta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILPLNNIQGDILVGMKKQKERFVFFQVNDATSFKTALKTYVPERITSAAI
LISDPSQQPLAFVNLGFSNTGLQALGITDDLGDAQFPDGQFADAANLGDD
LSQWVAPFTGTTIHGVFLIGSDQDDFLDQFTDDISSTFGSSITQVQALSG
SARPGDQAGHEHFGFLDGISQPSVTGWETTVFPGQAVVPPGIILTGRDGD
TGTRPSWALDGSFMAFRHFQQKVPEFNAYTLANAIPANSAGNLTQQEGAE
FLGARMFGRWKSGAPIDLAPTADDPALGADPQRNNNFDYSDTLTDETRCP
FGAHVRKTNPRQDLGGPVDTFHAMRSSIPYGPETSDAELASGVTAQDRGL
LFVEYQSIIGNGFRFQQINWANNANFPFSKPITPGIEPIIGQTTPRTVGG
LDPLNQNETFTVPLFVIPKGGEYFFLPSISALTATIAA
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 chain3vxj Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vxj Dye-decolorizing peroxidase (DyP) complex with 2,6-dimethoxyphenol
Resolution1.39 Å
Binding residue
(original residue number in PDB)		E165 L170 D171 G172 I173 S174 F223 Q225 F261 H308 V309 T312 N313 R315 R329 L354 F356 F367 Q370 I394 V420
Binding residue
(residue number reindexed from 1)		E161 L166 D167 G168 I169 S170 F219 Q221 F257 H304 V305 T308 N309 R311 R325 L350 F352 F363 Q366 I390 V416
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.19: dye decolorizing peroxidase.
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:3vxj, PDBe:3vxj, PDBj:3vxj
PDBsum3vxj
PubMed
UniProtQ8WZK8

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