Structure of PDB 8smr Chain F Binding Site BS02

Receptor Information
>8smr Chain F (length=200) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNHEILEKNVGLLAIFMVIAVSIGGLTQIVPLFFQDVTNTPVEGMKPRT
ALELEGRDIYIREGCVGCHSQMVRPFRAETERYGHYSVAGESVWDHPFLW
GSKRTGPDLARVGGRYSDDWHRAHLYNPRNVVPESKMPAYPWLVENKLDG
KDTATKMEVLRKLGVPYTDEDIAGAREAVKGKTEMDALVAFLQGLGTSIK
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain8smr Chain F Residue 301 [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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PDB8smr Structure of the bc 1 - cbb 3 respiratory supercomplex from Pseudomonas aeruginosa.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C65 C68 H69 T105 G106 P107 L109 Y116 W120 H121 H124 L125 S135 M137 P138 Y140
Binding residue
(residue number reindexed from 1)		C65 C68 H69 T105 G106 P107 L109 Y116 W120 H121 H124 L125 S135 M137 P138 Y140
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8smr, PDBe:8smr, PDBj:8smr
PDBsum8smr
PubMed37751552
UniProtQ9I3G4

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