8HCR

Cryo-EM structure of the Mycobacterium tuberculosis cytochrome bcc:aa3 supercomplex and a novel inhibitor targeting subunit cytochrome cI

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, M	Cytochrome bc1 complex Rieske iron-sulfur subunit	polymer	429	46976.5	2	UniProt (A0A045GW18) Pfam (PF19297) Pfam (PF00355) UniProt (by SIFTS) (P9WH23) In PDB	Mycobacterium tuberculosis variant bovis BCG	Cytochrome bc1 reductase complex subunit QcrA,Rieske iron-sulfur protein
2	B, N	Cytochrome bc1 complex cytochrome b subunit	polymer	573	63926.0	2	UniProt (A0A0K2HYC0) Pfam (PF13631) UniProt (by SIFTS) (P9WP37) In PDB	Mycobacterium tuberculosis variant bovis BCG	Cytochrome bc1 reductase complex subunit QcrB
3	C, O	Cytochrome bc1 complex cytochrome c subunit	polymer	280	29170.4	2	UniProt (P9WP35) Pfam (PF00034) Pfam (PF13442) In PDB	Mycobacterium tuberculosis variant bovis BCG	Cytochrome bc1 reductase complex subunit QcrC,Ubiquinol--cytochrome c reductase cytochrome c subunit
4	E, Q	CYTOCHROME AA3 SUBUNIT CtaC	polymer	363	40535.6	2	Pfam (PF00116) UniProt (by SIFTS) (P9WP69) In PDB	Mycobacterium tuberculosis variant bovis BCG
5	F, R	Probable cytochrome c oxidase subunit 1	polymer	573	63722.3	2	UniProt (P9WP71) Pfam (PF00115) In PDB	Mycobacterium tuberculosis variant bovis BCG	Cytochrome aa3 subunit 1,Cytochrome c oxidase polypeptide I
6	G, S	Probable cytochrome c oxidase subunit 3	polymer	203	22435.0	2	UniProt (P9WP67) Pfam (PF00510) In PDB	Mycobacterium tuberculosis variant bovis BCG	Cytochrome aa3 subunit 3,Cytochrome c oxidase polypeptide III
7	H, T	Cytochrome c oxidase polypeptide 4	polymer	139	14874.1	2	UniProt (A0A0K2HXG0) Pfam (PF12270) UniProt (by SIFTS) (P9WP45) In PDB	Mycobacterium tuberculosis variant bovis BCG	Cytochrome aa3 subunit 4,Cytochrome c oxidase polypeptide IV
8	I, U	CYTOCHROME AA3 SUBUNIT CtaJ	polymer	79	8408.6	2	UniProt (by SIFTS) (I6YDH3) In PDB	Mycobacterium tuberculosis variant bovis BCG
9	J, V	DUF5130 domain-containing protein	polymer	155	15982.0	2	UniProt (A0A7U4BVZ0) Pfam (PF17174) UniProt (by SIFTS) (P9WLA7) In PDB	Mycobacterium tuberculosis variant bovis BCG
10	A, M	FE2/S2 (INORGANIC) CLUSTER	non-polymer		175.8	2	Chemie (FES)
11	N, B	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
12	O, C	HEME C	non-polymer		618.5	4	Chemie (HEC)
13	R, F	HEME-A	non-polymer		852.8	4	Chemie (HEA)

Sequence modifications

B, N: 1 - 549 (UniProt: A0A0K2HYC0)

PDB	External Database	Details
Gly 550	-	expression tag
Gly 551	-	expression tag
Gly 552	-	expression tag
Gly 553	-	expression tag
Glu 554	-	expression tag
Asn 555	-	expression tag
Leu 556	-	expression tag
Tyr 557	-	expression tag
Phe 558	-	expression tag
Gln 559	-	expression tag
Asp 560	-	expression tag
Tyr 561	-	expression tag
Lys 562	-	expression tag
Asp 563	-	expression tag
Asp 564	-	expression tag
Asp 565	-	expression tag
Asp 566	-	expression tag
Lys 567	-	expression tag
His 568	-	expression tag
His 569	-	expression tag
His 570	-	expression tag
His 571	-	expression tag
His 572	-	expression tag
His 573	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	18
	Total formula weight	612061.1
Non-Polymers*	Number of molecules	14
	Total formula weight	8702.9
All*	Total formula weight	620764.1

*Water molecules are not included.