Structure of PDB 6ekw Chain A Binding Site BS01

Receptor Information
>6ekw Chain A (length=325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNG
VATPAQIINAVQEGFNFDNQAAIFATYAAHLVDGNLITDLLSIGRKTRLT
GPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYS
NRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPAN
LFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVVQAHP
MQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRK
ALNTNLDFLFQGVAAGCTQVFPYGR
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 chain6ekw Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6ekw Structural Insights into the Substrate Promiscuity of a Laboratory-Evolved Peroxygenase.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		P35 C36 P37 G38 L39 V63 F67 F69 T78 F121 E122 G123 S126 M127 T128 R189 E196 F199 L203 F204
Binding residue
(residue number reindexed from 1)		P33 C34 P35 G36 L37 V61 F65 F67 T76 F119 E120 G121 S124 M125 T126 R187 E194 F197 L201 F202
Annotation score4
Enzymatic activity
Enzyme Commision number 1.11.2.1: unspecific peroxygenase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ekw, PDBe:6ekw, PDBj:6ekw
PDBsum6ekw
PubMed30376293
UniProtB9W4V6|APO1_CYCAE Aromatic peroxygenase (Gene Name=APO1)

[Back to BioLiP]