Structure of PDB 6adq Chain O Binding Site BS03

Receptor Information
>6adq Chain O (length=223) Species: 1445611 (Mycolicibacterium smegmatis MC2 51) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSALLRTGKQLFETSCVSCHGANLQGVPDRGPSLIGTGEAAVYFQVSTGR
MPAMRGEAQAPSKPPHFDESQIDALGAYVQANGGGPTVPRDDHGAVAQES
LIGGDVARGGDLFRLNCASCHNFTGKGGALSSGKYAPDLGDANPAQIYTA
MLTGPQNMPKFSDRQLTPDEKRDIVAYVRESAETPSYGGYGLGGFGPAPE
GMAMWIIGMVAAIGVAMWIGSRA
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 chain6adq Chain O Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6adq An electron transfer path connects subunits of a mycobacterial respiratory supercomplex.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F115 R121 C188 C191 H192 L201 P208 L210 I218 M222 P226 Q227 M229 P230 F232
Binding residue
(residue number reindexed from 1)		F44 R50 C117 C120 H121 L130 P137 L139 I147 M151 P155 Q156 M158 P159 F161
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.8: quinol--cytochrome-c reductase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:1902600 proton transmembrane transport
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:6adq, PDBe:6adq, PDBj:6adq
PDBsum6adq
PubMed30361386
UniProtI7FPH1

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