Structure of PDB 1f4u Chain B Binding Site BS01

Receptor Information
>1f4u Chain B (length=366) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYDWFSEMRKKDPVYYDGNIWQVFSYRYTKEVLNNFSKFSSDLTGYHERL
EDLRNGKIRFDIPTRYTMLTSDPPLHDELRSMSADIFSPQKLQTLETFIR
ETTRSLLDSIDPREDDIVKKLAVPLPIIVISKILGLPIEDKEKFKEWSDL
VAFRLGKPGEIFELGKKYLELIGYVKDHLNSGTEVVSRVVNSNLSDIEKL
GYIILLLIAGNETTTNLISNSVIDFTRFNLWQRIREENLYLKAIEEALRY
SPPVMRTVRKTKERVKLGDQTIEEGEYVRVWIASANRDEEVFHDGEKFIP
DRNPNPHLSFGSGIHLCLGAPLARLEARIAIEEFSKRFRHIEILDTEKVP
NEVLNGYKRLVVRLKS
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 chain1f4u Chain B Residue 410 [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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PDB1f4u Crystal structure of a thermophilic cytochrome P450 from the archaeon Sulfolobus solfataricus.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		L69 H76 R80 L205 G210 T213 T214 L217 P253 T257 R259 S309 F310 H315 C317 G319 A323
Binding residue
(residue number reindexed from 1)		L69 H76 R80 L205 G210 T213 T214 L217 P253 T257 R259 S309 F310 H315 C317 G319 A323
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F153 A209 E212 T213 T214 C317 L318 G319 E326 L354
Catalytic site (residue number reindexed from 1) F153 A209 E212 T213 T214 C317 L318 G319 E326 L354
Enzyme Commision number 1.11.1.7: peroxidase.
1.14.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004601 peroxidase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0140825 lactoperoxidase activity
Biological Process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1f4u, PDBe:1f4u, PDBj:1f4u
PDBsum1f4u
PubMed10859321
UniProtQ55080|CP119_SULAC Cytochrome P450 119 (Gene Name=cyp119)

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