Structure of PDB 4g2c Chain A Binding Site BS01

Receptor Information
>4g2c Chain A (length=462) Species: 385957 (Amycolatopsis sp. ATCC 39116) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEAR
TFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTA
PADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTL
RRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDV
DAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVR
LFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVG
NDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYG
RRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPF
PPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEY
FFMPSLAFLRSL
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 chain4g2c 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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PDB4g2c Identification and characterization of a multifunctional dye peroxidase from a lignin-reactive bacterium.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		E186 V191 D192 G193 R194 S195 Q251 H323 I324 T327 N328 R330 R348 F378 F389 T392 Q393 I417
Binding residue
(residue number reindexed from 1)		E182 V187 D188 G189 R190 S191 Q247 H319 I320 T323 N324 R326 R344 F374 F385 T388 Q389 I413
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.16: versatile peroxidase.
1.11.1.19: dye decolorizing peroxidase.
1.11.1.7: peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0016689 manganese peroxidase activity
GO:0020037 heme binding
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
GO:0052750 reactive-black-5:hydrogen-peroxide oxidoreductase activity
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:4g2c, PDBe:4g2c, PDBj:4g2c
PDBsum4g2c
PubMed23054399
UniProtK7N5M8|DYP2_AMYS7 Multifunctional dye peroxidase DyP2 (Gene Name=dyp2)

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