7OND

HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye

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)	Haloalkane dehalogenase	polymer	303	34416.2	2	UniProt (P0A3G3) Pfam (PF00561)	Rhodococcus sp.
2	C, E (A, B)	4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline	non-polymer		357.9	2	Chemie (VF2)
3	D, F (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
4	G (B)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5	H, I (A, B)	water	water		18.0	617	Chemie (HOH)

Sequence modifications

A, B: 3 - 293 (UniProt: P0A3G3)

PDB	External Database	Details
Met 1	-	initiating methionine
Ala 2	-	expression tag
Val 47	Leu 47	engineered mutation
Thr 58	Ser 58	engineered mutation
Gly 78	Asp 78	engineered mutation
Phe 87	Tyr 87	engineered mutation
Met 88	Leu 88	engineered mutation
Phe 128	Cys 128	engineered mutation
Cys 133	Arg 133	engineered mutation
Met 143	Glu 143	engineered mutation
His 144	Phe 144	engineered mutation
Thr 155	Ala 155	engineered mutation
Lys 160	Glu 160	engineered mutation
Val 167	Ala 167	engineered mutation
Thr 172	Ala 172	engineered mutation
Tyr 175	Lys 175	engineered mutation
Gly 176	Cys 176	engineered mutation
Asn 195	Lys 195	engineered mutation
Glu 224	Ala 224	engineered mutation
Asp 227	Asn 227	engineered mutation
Ala 245	Val 245	engineered mutation
Lys 257	Glu 257	engineered mutation
Ala 264	Thr 264	engineered mutation
Asn 272	His 272	engineered mutation
Leu 273	Tyr 273	engineered mutation
Ser 291	Pro 291	engineered mutation
Thr 292	Ala 292	engineered mutation
Glu 294	-	expression tag
Ile 295	-	expression tag
Ser 296	-	expression tag
Gly 297	-	expression tag
His 298	-	expression tag
His 299	-	expression tag
His 300	-	expression tag
His 301	-	expression tag
His 302	-	expression tag
His 303	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	68832.5
Non-Polymers*	Number of molecules	5
	Total formula weight	811.1
All*	Total formula weight	69643.6

*Water molecules are not included.