Structure of PDB 7rh7 Chain O Binding Site BS03

Receptor Information
>7rh7 Chain O (length=223) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [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 chain7rh7 Chain O Residue 302 [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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PDB7rh7 Structure of mycobacterial CIII 2 CIV 2 respiratory supercomplex bound to the tuberculosis drug candidate telacebec (Q203).
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F115 R121 Q130 N187 C188 C191 H192 L201 P208 L210 I218 A221 M222 P226 Q227 M229 P230 F232
Binding residue
(residue number reindexed from 1)		F44 R50 Q59 N116 C117 C120 H121 L130 P137 L139 I147 A150 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:0009055 electron transfer activity
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:7rh7, PDBe:7rh7, PDBj:7rh7
PDBsum7rh7
PubMed34590581
UniProtI7FPH1

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