Structure of PDB 8smr Chain I Binding Site BS02

Receptor Information
>8smr Chain I (length=403) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNKFMAWVDARFPATKMWEDHLSKYYAPKNFNFWYFFGSLALLVLVNQIL
TGIWLTMSFTPSAEEAFASVEYIMRDVDYGWIIRYMHSTGASAFFIVVYL
HMFRGLLYGSYQKPRELVWIFGMLIYLALMAEAFMGYLLPWGQMSYWGAQ
VIISLFGAIPVVGEDLAQWIRGDFLISGITLNRFFALHVIALPIVLLGLV
VLHILALHEVGSNNPDGVDIKKKKDENGVPLDGIAFHPYYTVKDIVGVVV
FLFIFCTVIFFFPEMGGYFLEKPNFEMANQFKTPEHIAPVWYFTPFYAIL
RAVPDKLMGVVAMGAAIAVLFVLPWLDRSPVRSIRYKGWLSKLWLVIFAV
SFVILGYYGAQAPSPLGTTLSRVCTVLYFAFFILMPFYTRMEKTKPVPER
VTG
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 I Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Q48 G52 I53 L55 T56 F59 R84 H87 A91 F94 E132 G136 L139 P140 H188 V189 P193
Binding residue
(residue number reindexed from 1)		Q48 G52 I53 L55 T56 F59 R84 H87 A91 F94 E132 G136 L139 P140 H188 V189 P193
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8smr, PDBe:8smr, PDBj:8smr
PDBsum8smr
PubMed37751552
UniProtQ9HVY5

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