8B6R

X-ray structure of the haloalkane dehalogenase HaloTag7 labeled with a chloroalkane Cyanine3 fluorophore substrate

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Haloalkane dehalogenase	polymer	293	33226.0	1	UniProt (P0A3G3) Pfam (PF00561)	Rhodococcus sp.
2	B (A)	~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide	non-polymer		663.4	1	Chemie (PJI)
3	C (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
4	D, E, F, H (A)	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
5	G (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
6	I (A)	water	water		18.0	297	Chemie (HOH)

Sequence modifications

A: 4 - 293 (UniProt: P0A3G3)

PDB	External Database	Details
Gly 3	-	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
Thr 155	Ala 155	engineered mutation
Lys 160	Glu 160	engineered mutation
Val 167	Ala 167	engineered mutation
Thr 172	Ala 172	engineered mutation
Met 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
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

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33226.0
Non-Polymers*	Number of molecules	7
	Total formula weight	1091.5
All*	Total formula weight	34317.5

*Water molecules are not included.