Structure of PDB 5fw4 Chain A Binding Site BS01

Receptor Information
>5fw4 Chain A (length=368) Species: 269800 (Thermobifida fusca YX) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASPKAEQRLRMAAQRADATAAPQPGISGPAPAFVHVIALDLAEEARKNPD
TARDSAAAALRSWTELAARLHEESPHDIAEGAASAGLLPASLMVTVGIGG
SLLSAIDAEDRRPDALADLPEFSTDDLHPRWCGGDFMLQVGAEDPMVLTA
AVEELVAAAADATAVRWSLRGFRRTAAAARDPDATPRNLMGQIDGTANPA
QDHPLFDRTITARPADNPAHAWMDGGSYLVVRRIRMLLTEWRKLDVAARE
RVIGRRLDTGAPLGSRNETLIPENAHVRLASPENNLGARMFRRGYSYDQG
WRDDGVRDAGLLFMAWQGDPATGFIPVQRSLADQGDALNRYIRHEGSALF
AVPAAREGRYLGQDLIEG
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 chain5fw4 Chain A Residue 401 [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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PDB5fw4 Structure of Thermobifida Fusca Dyp-Type Peroxidase and Activity Towards Kraft Lignin and Lignin Model Compounds.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q201 I202 G204 T205 A206 H299 A303 R315 L334 F336 F347 V350 Q351 L361
Binding residue
(residue number reindexed from 1)		Q192 I193 G195 T196 A197 H276 A280 R292 L311 F313 F324 V327 Q328 L338
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

View graph for
Molecular Function
External links
PDB RCSB:5fw4, PDBe:5fw4, PDBj:5fw4
PDBsum5fw4
PubMed26901432
UniProtQ47KB1|DYP_THEFY Dye-decolorizing peroxidase Tfu_3078 (Gene Name=Tfu_3078)

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