Structure of PDB 8ck9 Chain A Binding Site BS01

Receptor Information
>8ck9 Chain A (length=374) Species: 483545 (Thermobifida halotolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEERLRMAGQPADAAATPQPGITGRAPAFVHVLSFDLADTVRENTGTARE
AAATVLRSWAELATRLHEDGPAEGTAATGLLPASLMVTVGLGGSLLQAIG
AADRRPDALADLPEFSTDELRPRWCGGDLLLQIGAEDPMVLAAAADELVA
ASTRTTTVRWALRGFRHTAAAARNPDATPRNLMGQIDGTANPAQDHALFD
RTVTAREARDPAHAWMDGGSYLVIRRIRMLLDEWRGLDVPARERVLGRRL
DTGAPLGGRKETDPVVLTARDASGRPVIPEDAHVRLANPESNLGARMFRR
GYSYDEGWRDDGVRDAGLLFMAWQGDPATGFVPVQRSLADRGDALNRYTR
HEGSALFAVPAAARGRYPGQDLVE
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 chain8ck9 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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PDB8ck9 Dye-decolorizing peroxidase of Thermobifida halotolerance displays complex kinetics with both substrate inhibition and apparent positive cooperativity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q202 I203 G205 T206 A207 I244 L263 H300 A304 R316 L335 F337 F348 Q352 L355 L362 T366
Binding residue
(residue number reindexed from 1)		Q185 I186 G188 T189 A190 I227 L246 H283 A287 R299 L318 F320 F331 Q335 L338 L345 T349
Annotation score4
Enzymatic activity
Enzyme Commision number ?
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:8ck9, PDBe:8ck9, PDBj:8ck9
PDBsum8ck9
PubMed38382807
UniProtA0A399FZ67

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