7SNW

1.80A Resolution Structure of NanoLuc Luciferase with Bound Inhibitor PC 16026576

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (A, B, C)	Oplophorus-luciferin 2-monooxygenase catalytic subunit	polymer	174	19429.2	3	UniProt (Q9GV45)	Oplophorus gracilirostris (Luminous shrimp)	19kOLase
2	D, M, T (A, B, C)	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
3	E, F, G, N, U (A, B, C)	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
4	H, O, V (A, B, C)	2-(methoxycarbonyl)thiophene-3-sulfonic acid	non-polymer		222.2	3	Chemie (9YR)
5	I, P, W (A, B, C)	N-[(4-methylphenyl)methyl]-N~2~-phenylglycinamide	non-polymer		254.3	3	Chemie (9Y4)
6	J, Q, R (A, B)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
7	K, L, S (A, B)	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
8	X, Y, Z (A, B, C)	water	water		18.0	504	Chemie (HOH)

Sequence modifications

A, B, C: 1 - 169 (UniProt: Q9GV45)

PDB	External Database	Details
Ser -4	-	expression tag
Asp -3	-	expression tag
Asn -2	-	expression tag
Met -1	-	expression tag
Val 0	-	expression tag
Glu 4	Ala 31	engineered mutation
Arg 11	Gln 38	engineered mutation
Leu 18	Gln 45	engineered mutation
Val 27	Leu 54	engineered mutation
Asn 33	Ala 60	engineered mutation
Arg 43	Lys 70	engineered mutation
Ile 44	Val 71	engineered mutation
Ile 54	Ala 81	engineered mutation
Asp 68	Phe 95	engineered mutation
Gln 72	Leu 99	engineered mutation
Lys 75	Met 102	engineered mutation
Val 90	Ile 117	engineered mutation
Glu 115	Pro 142	engineered mutation
Lys 124	Gln 151	engineered mutation
Ile 138	Tyr 165	engineered mutation
Arg 166	Asn 193	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	58287.5
Non-Polymers*	Number of molecules	20
	Total formula weight	2365.6
All*	Total formula weight	60653.1

*Water molecules are not included.