Structure of PDB 4gs1 Chain A Binding Site BS01

Receptor Information
>4gs1 Chain A (length=375) Species: 144786 (Thermobifida cellulosilytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDAQRLDMARRRADANAAPQPGISGRAPAFVHVIAFDLAEPARAEPAAA
REGAATALRTWAEHAARLHADGPEGAASAGLLPASLMVTIGIGGSLLEAM
DAADRRPDALADLPEFATDDLRPRWCGGDLMLQVGAEDPMVLAAAVDELV
AATAPTTTVRWSLRGFRRTAAAAQDPDATPRNLMGQIDGTANPAQDHPLF
TRTVTAPPADDPAHAWMDGGSYLVVRRIRMLLDEWRRLDVPDRERVIGRH
LDTGAPLGGEKETDPVVLTARDADGRLVIPEDAHVRLANPENNLGARMVR
RGYNYDEGWRDDGVRDAGLLFMAWQGNPATGFVPVQRSLVEQGDALNRYT
RHEGSALFAVPAATADRYPGQDLVE
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 chain4gs1 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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PDB4gs1 DyP-type peroxidases from Stretptomyces and Thermobifida can modify organosolv lignin.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q238 I239 G241 T242 A243 I280 H336 A340 R352 L371 F373 F384 Q388 L398 T402
Binding residue
(residue number reindexed from 1)		Q186 I187 G189 T190 A191 I228 H284 A288 R300 L319 F321 F332 Q336 L346 T350
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:4gs1, PDBe:4gs1, PDBj:4gs1
PDBsum4gs1
PubMed
UniProtU3KRF5

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