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 |
Sequence viewer
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 |