5UXZ

X-ray crystal structure of Halotag bound to the P9 benzothiadiazole fluorogenic ligand

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Haloalkane dehalogenase	polymer	307	34883.8	2	UniProt (P0A3G2) Pfam (PF00561) In PDB	Rhodococcus rhodochrous
2	A, B	N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide	non-polymer		413.6	2	Chemie (8PM)
3	A, B	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5		water	water		18.0	72	Chemie (HOH)

Sequence modifications

A, B: 4 - 290 (UniProt: P0A3G2)

PDB	External Database	Details
Val 47	Leu 47	conflict
Thr 58	Ser 58	conflict
Gly 78	Asp 78	conflict
Phe 87	Tyr 87	conflict
Met 88	Leu 88	conflict
Phe 128	Cys 128	conflict
Thr 155	Ala 155	conflict
Lys 160	Glu 160	conflict
Val 167	Ala 167	conflict
Thr 172	Ala 172	conflict
Met 175	Lys 175	conflict
Gly 176	Cys 176	conflict
Asn 195	Lys 195	conflict
Glu 224	Ala 224	conflict
Asp 227	Asn 227	conflict
Lys 257	Glu 257	conflict
Ala 264	Thr 264	conflict
Asn 272	His 272	conflict
Leu 273	Tyr 273	conflict
Ser 291	-	expression tag
Thr 293	-	expression tag
Leu 294	-	expression tag
Glu 295	-	expression tag
Ile 296	-	expression tag
Ser 297	-	expression tag
Gly 298	-	expression tag
Leu 299	-	expression tag
Glu 300	-	expression tag
Ile 301	-	expression tag
Ser 302	-	expression tag
Gly 303	-	expression tag
Leu 304	-	expression tag
Glu 305	-	expression tag
His 306	-	expression tag
His 307	-	expression tag
His 308	-	expression tag
His 309	-	expression tag
His 310	-	expression tag
His 311	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	69767.5
Non-Polymers*	Number of molecules	6
	Total formula weight	1022.2
All*	Total formula weight	70789.7

*Water molecules are not included.