5IN9
Crystal structure of Grp94 bound to methyl 3-chloro-2-(2-(1-((5-chlorofuran-2-yl)methyl)-1H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate, an inhibitor based on the BnIm and Radamide scaffolds.
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) | Endoplasmin | polymer | 233 | 26187.6 | 2 | UniProt (P41148) Pfam (PF13589) | Canis lupus familiaris (Dog) | 94 kDa glucose-regulated protein,GRP-94,Heat shock protein 90 kDa beta member 1 |
| 2 | C (A) | TRIETHYLENE GLYCOL | non-polymer | 150.2 | 1 | Chemie (PGE) | |||
| 3 | D, E, F, G, H... (A, B) | GLYCEROL | non-polymer | 92.1 | 13 | Chemie (GOL) | |||
| 4 | L, R (A, B) | methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate | non-polymer | 411.2 | 2 | Chemie (6C0) | |||
| 5 | S, T (A, B) | water | water | 18.0 | 63 | Chemie (HOH) |
Sequence modifications
A, B: 69 - 337 (UniProt: P41148)
| PDB | External Database | Details |
|---|---|---|
| Ser 68 | - | expression tag |
| - | Glu 287 | deletion |
| - | Thr 288 | deletion |
| - | Val 289 | deletion |
| - | Glu 290 | deletion |
| - | Glu 291 | deletion |
| - | Pro 292 | deletion |
| - | Met 293 | deletion |
| - | Glu 294 | deletion |
| - | Glu 295 | deletion |
| - | Glu 296 | deletion |
| - | Glu 297 | deletion |
| - | Ala 298 | deletion |
| - | Ala 299 | deletion |
| - | Lys 300 | deletion |
| - | Glu 301 | deletion |
| - | Glu 302 | deletion |
| - | Lys 303 | deletion |
| - | Glu 304 | deletion |
| - | Asp 305 | deletion |
| - | Ser 306 | deletion |
| - | Asp 307 | deletion |
| - | Asp 308 | deletion |
| - | Glu 309 | deletion |
| - | Ala 310 | deletion |
| - | Ala 311 | deletion |
| - | Val 312 | deletion |
| - | Glu 313 | deletion |
| - | Glu 314 | deletion |
| - | Glu 315 | deletion |
| - | Glu 316 | deletion |
| - | Glu 317 | deletion |
| - | Glu 318 | deletion |
| - | Lys 319 | deletion |
| - | Lys 320 | deletion |
| - | Pro 321 | deletion |
| - | Lys 322 | deletion |
| - | Thr 323 | deletion |
| Gly 324 | Lys 324 | linker |
| Gly 325 | Lys 325 | linker |
| Gly 326 | Val 326 | linker |
| Gly 327 | Glu 327 | linker |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 52375.2 | |
| Non-Polymers* | Number of molecules | 16 |
| Total formula weight | 2169.9 | |
| All* | Total formula weight | 54545.1 |
