Structure of PDB 6a6q Chain A Binding Site BS01

Receptor Information
>6a6q Chain A (length=345) Species: 273507 (Phanerochaete chrysosporium RP-78) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRATCSNGKTVGDASCCAWFDVLDDIQQNLFHGGQCGAEAHESIRLVFHD
SIAISPRMEAQGKFGGGGADGSIMIFDDIETAFHPNIGLDEIVKLQKPFV
QKHGVTPGDFIAFAGRVALSNCPGAPQMNFFTGRAPATQPAPDGLVPEPF
HTVDQIIERVNDAGEFDELELVWMLSAHSVAAVNDVDPTVQGLPFDSTPG
IFDSQFFVETQLRGTAFPGSGGNQGEVESPLPGEIRIQSDETIARDSRTA
CEWQSFVNNQSKLVDDFQFIFLALTQLGQDPNAMTDCSDVIPQSKPIPGN
LPFSFFPAGKTIKDVEQACAETPFPTLTTLPGPETSVQRIPPPPG
Ligand information
Ligand IDHEB
InChIInChI=1S/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(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-;
InChIKeyNEGHHAJBRZGUAY-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C
FormulaC34 H34 Fe N4 O4
NameHEME B/C;
HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
ChEMBL
DrugBank
ZINC
PDB chain6a6q Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a6q In silico-designed lignin peroxidase fromPhanerochaete chrysosporiumshows enhanced acid stability for depolymerization of lignin.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		H39 I42 R43 F46 E146 P147 M172 L173 A175 H176 A179 A180 V181 D183 F193
Binding residue
(residue number reindexed from 1)		H41 I44 R45 F48 E148 P149 M174 L175 A177 H178 A181 A182 V183 D185 F195
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.14: lignin peroxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0016690 diarylpropane peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0006979 response to oxidative stress
GO:0034599 cellular response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0046274 lignin catabolic process
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6a6q, PDBe:6a6q, PDBj:6a6q
PDBsum6a6q
PubMed30555531
UniProtP06181|LIG8_PHACH Ligninase H8 (Gene Name=LPOA)

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