9GY6

Mycobacterial cytochrome bc1:aa3 with inhibitor

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, L (A, M)	Cytochrome bc1 complex Rieske iron-sulfur subunit	polymer	421	46383.1	2	UniProt (A0R051) Pfam (PF19297) Pfam (PF00355)	Mycolicibacterium smegmatis MC2 155	Cytochrome bc1 reductase complex subunit QcrA,Rieske iron-sulfur protein,QcrA
2	B, M (B, N)	Cytochrome bc1 complex cytochrome b subunit	polymer	546	60262.9	2	UniProt (A0R052) Pfam (PF13631)	Mycolicibacterium smegmatis MC2 155	Cytochrome bc1 reductase complex subunit QcrB,QcrB
3	C, N (C, O)	Cytochrome bc1 complex cytochrome c subunit	polymer	268	27874.5	2	UniProt (A0R050) Pfam (PF00034) Pfam (PF13442)	Mycolicibacterium smegmatis MC2 155	QcrC
4	D, O (D, P)	Transmembrane protein	polymer	84	9531.1	2	UniProt (A0QVH4) Pfam (PF10939)	Mycolicibacterium smegmatis MC2 155	PRSAF1
5	E, P (E, Q)	Cytochrome c oxidase subunit 2	polymer	341	38077.5	2	UniProt (A0R057) Pfam (PF00116)	Mycolicibacterium smegmatis MC2 155	CtaC
6	F, Q (F, R)	Cytochrome c oxidase subunit 1	polymer	575	64163.0	2	UniProt (A0A2U9PNL2)	Mycolicibacterium smegmatis MC2 155	CtaD
7	G, R (G, S)	Cytochrome c oxidase subunit 3	polymer	203	22196.9	2	UniProt (A0R049) Pfam (PF00510)	Mycolicibacterium smegmatis MC2 155	CtaE
8	H, S (H, T)	Cytochrome c oxidase polypeptide 4	polymer	139	15177.4	2	UniProt (A0R056) Pfam (PF12270)	Mycolicibacterium smegmatis MC2 155	Cytochrome aa3 subunit 4,Cytochrome c oxidase polypeptide IV,CtaF
9	I, T (I, U)	Secreted protein	polymer	79	8365.5	2	UniProt (A0R1B6)	Mycolicibacterium smegmatis MC2 155	CtaJ
10	J, U (J, V)	DUF5130 domain-containing protein	polymer	157	15911.0	2	UniProt (A0R1B5) Pfam (PF17174)	Mycolicibacterium smegmatis MC2 155	CtaI
11	K, V (L, X)	Superoxide dismutase [Cu-Zn]	polymer	236	23232.4	2	UniProt (A0QQQ1) Pfam (PF00080)	Mycolicibacterium smegmatis MC2 155	SOD
12	W, ZA (A, M)	FE2/S2 (INORGANIC) CLUSTER	non-polymer		175.8	2	Chemie (FES)
13	AB, HA, NB, X (M, C, O, A)	(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate	non-polymer		853.1	4	Chemie (9YF) PubChem (134823940)
14	CB, CC, XA, Y (M, T, G, A)	PALMITIC ACID	non-polymer		256.4	4	Chemie (PLM)
15	AA, DB, EB, Z (B, N)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
16	BA, BB, CA, DA, FB... (B, M, N, C, D...)	CARDIOLIPIN	non-polymer		1464.0	17	Chemie (CDL) PubChem (17753886) PubChem (5287898)
17	EA, IB (B, N)	6-chloranyl-2-ethyl-N-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide	non-polymer		541.0	2	Chemie (A1IRE) PubChem (135192855)
18	FA, GA, LB, MB (C, O)	HEME C	non-polymer		618.5	4	Chemie (HEC)
19	IA, OB (C, O)	MENAQUINONE-9	non-polymer		785.2	2	Chemie (MQ9) PubChem (160508) PubChem (5288844) PubChem (6289935) PubChem (163285556)
20	BC, LA, QB, WA (S, D, P, G)	(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate	non-polymer		718.0	4	Chemie (9Y0) PubChem (78409201) PubChem (101923437) PubChem (6426733) PubChem (9546802)
21	NA, OA, RA, SA, SB... (E, F, Q, R)	COPPER (II) ION	non-polymer		63.5	8	Chemie (CU) PubChem (27099)
22	PA, QA, UB, VB (F, R)	HEME-A	non-polymer		852.8	4	Chemie (HEA)
23	AC, VA (R, F)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA) PubChem (271)
24	KB, YA (O, H)	MENAQUINONE-7	non-polymer		649.0	2	Chemie (MQ7) PubChem (21841863) PubChem (75038) PubChem (91865024) PubChem (124466075) PubChem (5287554) PubChem (126480299) PubChem (140574373) PubChem (140677148) PubChem (163285241) PubChem (163325312)
25	DC, EC, FC, GC, HC... (A, B, C, D, E...)	water	water		18.0	211	Chemie (HOH)

Sequence modifications

A, M: 15 - 421 (UniProt: A0R051)

PDB	External Database	Details
Met 1	-	initiating methionine
Asp 2	-	expression tag
Tyr 3	-	expression tag
Arg 4	-	expression tag
Asn 5	-	expression tag
Gly 6	-	expression tag
Gly 7	-	expression tag
Arg 8	-	expression tag
His 9	-	expression tag
Arg 10	-	expression tag
Cys 11	-	expression tag
Gly 12	-	expression tag
His 13	-	expression tag
Val 14	-	expression tag

B, N: 1 - 546 (UniProt: A0R052)

PDB	External Database	Details
Tyr 156	Phe 156	engineered mutation
Met 182	Ile 182	engineered mutation
Leu 189	Met 189	engineered mutation
Glu 309	Asp 309	engineered mutation
Ala 312	Ile 312	engineered mutation

F, R: 21 - 575 (UniProt: A0A2U9PNL2)

PDB	External Database	Details
Met 1	-	initiating methionine
Val 2	-	expression tag
Ala 3	-	expression tag
Glu 4	-	expression tag
Ala 5	-	expression tag
Pro 6	-	expression tag
Pro 7	-	expression tag
Ile 8	-	expression tag
Gly 9	-	expression tag
Glu 10	-	expression tag
Leu 11	-	expression tag
Glu 12	-	expression tag
Ala 13	-	expression tag
Arg 14	-	expression tag
Arg 15	-	expression tag
Pro 16	-	expression tag
Phe 17	-	expression tag
Pro 18	-	expression tag
Glu 19	-	expression tag
Arg 20	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	22
	Total formula weight	662350.5
Non-Polymers*	Number of molecules	59
	Total formula weight	45440.8
All*	Total formula weight	707791.3

*Water molecules are not included.