Structure of PDB 3mm3 Chain A Binding Site BS01

Receptor Information
>3mm3 Chain A (length=439) Species: 5331 (Bjerkandera adusta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TILPLNNIQGDILVGMKKQKERFVFFQVNDATSFKTALKTYVPERITSAA
ILISDPSQQPLAFVNLGFSNTGLQALGITDDLGDAQFPDGQFADAANLGD
DLSQWVAPFTGTTIHGVFLIGSDQDDFLDQFTDDISSTFGSSITQVQALS
GSARPGDQAGHEHFGFLNGISQPSVTGWETTVFPGQAVVPPGIILTGRDG
DTGTRPSWALDGSFMAFRHFQQKVPEFNAYTLANAIPANSAGNLTQQEGA
EFLGARMFGRWKSGAPIDLAPTADDPALGADPQRNNNFDYSDTLTDETRC
PFGAHVRKTNPRQDLGGPVDTFHAMRSSIPYGPETSDAELASGVTAQDRG
LLFVEYQSIIGNGFRFQQINWANNANFPFSKPITPGIEPIIGQTTPRTVG
GLDPLNQNETFTVPLFVIPKGGEYFFLPSISALTATIAA
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 chain3mm3 Chain A Residue 501 [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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PDB3mm3 The catalytic mechanism of dye-decolorizing peroxidase DyP may require the swinging movement of an aspartic acid residue
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E165 L170 N171 I173 S174 F223 Q225 F261 R263 H308 V309 T312 N313 R315 R329 L354 F356 F367 Q370 I394 V420
Binding residue
(residue number reindexed from 1)		E162 L167 N168 I170 S171 F220 Q222 F258 R260 H305 V306 T309 N310 R312 R326 L351 F353 F364 Q367 I391 V417
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:3mm3, PDBe:3mm3, PDBj:3mm3
PDBsum3mm3
PubMed21569205
UniProtQ8WZK8

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