Structure of PDB 8smr Chain E Binding Site BS02

Receptor Information
>8smr Chain E (length=468) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAYNYKVVRQFAIMTVVWGVIGMGLGVLIASQLVWPQMNFDLPWTSFGRL
RPLHTNLVIFAFGGCALFATSYYTVQRTCQVRLFSDTLAAFTFWGWQAVA
VILLVSLPLGNTTTKEYAEIEFTGAIWLAIVWVAYAVVFFGTLIKRKVKH
IYVGNWFFGSFILTTAMLHIVNHMSLPVSWFKSYSMYSGATDAMVQWWYG
HNAVGFFLTTGFLGMMYYFVPKQAGRPVYSYRLSIVHFWALITLYIWAGP
HHLHYTALPDWAQSLGMVMSLILLAPSWGGMINGMMTLSGAWHKLRDDPI
LRFLVVSLAFYGMSTFEGPMMAIKTVNALSHYTDWTIGHVHAGALGWVAM
ITIGSLYHLIPKVYGVEKMHSVGLINAHFWLATIGTVLYIASLWVNGITQ
GLMWRAVNEDGTLTYSFVESLVASHPGFIVRLVGGGFFLTGMLLMSYNTW
RTVRQARPEGILAAARMA
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 chain8smr Chain E Residue 504 [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)		G33 V34 I36 R58 H61 T62 V65 I66 Y124 I344 V347 H348 A351 L352 Y396 R438 G442
Binding residue
(residue number reindexed from 1)		G26 V27 I29 R51 H54 T55 V58 I59 Y117 I337 V340 H341 A344 L345 Y389 R431 G435
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.9: cytochrome-c oxidase.
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006119 oxidative phosphorylation
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
GO:0022904 respiratory electron transport chain
Cellular Component
GO:0005886 plasma membrane
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
UniProtQ9HWP8

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