12KE

Mycobacterial NDH-2 (type II NADH:quinone oxidoreductase) with tricyclic spirolactam 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, B (A, B)	NADH:ubiquinone reductase (non-electrogenic)	polymer	493	53322.7	2	UniProt (A0QYD6)	Mycolicibacterium smegmatis MC2 155
2	C, E (A, B)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
3	D, F (A, B)	(3S,4R,7aR,9S,11aR)-9-(bis{[4-(trifluoromethyl)phenyl]methyl}amino)-3-(propan-2-yl)octahydro[1,3]oxazolo[2,3-j]quinolin-5(6H)-one	non-polymer		568.6	2	Chemie (A1DCJ)

Sequence modifications

A, B: 1 - 457 (UniProt: A0QYD6)

PDB	External Database	Details
Phe 458	-	expression tag
Val 459	-	expression tag
Trp 460	-	expression tag
Ser 461	-	expression tag
Thr 462	-	expression tag
Thr 463	-	expression tag
Ala 464	-	expression tag
Val 465	-	expression tag
Ser 466	-	expression tag
Val 467	-	expression tag
Val 468	-	expression tag
Arg 469	-	expression tag
Ile 470	-	expression tag
Ile 471	-	expression tag
Asp 472	-	expression tag
Tyr 473	-	expression tag
Lys 474	-	expression tag
Asp 475	-	expression tag
His 476	-	expression tag
Asp 477	-	expression tag
Gly 478	-	expression tag
Asp 479	-	expression tag
Tyr 480	-	expression tag
Lys 481	-	expression tag
Asp 482	-	expression tag
His 483	-	expression tag
Asp 484	-	expression tag
Ile 485	-	expression tag
Asp 486	-	expression tag
Tyr 487	-	expression tag
Lys 488	-	expression tag
Asp 489	-	expression tag
Asp 490	-	expression tag
Asp 491	-	expression tag
Asp 492	-	expression tag
Lys 493	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	106645.4
Non-Polymers*	Number of molecules	4
	Total formula weight	2708.3
All*	Total formula weight	109353.7

*Water molecules are not included.