3O64
Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides
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) | TACE | polymer | 270 | 30569.1 | 2 | UniProt (P78536) Pfam (PF13688) | Homo sapiens (human) | ADAM 17, TNF-alpha-converting enzyme, TNF-alpha convertase, Snake venom-like protease, Disintegrin and metalloproteinase domain-containing protein 17 |
| 2 | C, H, I, J, K (A, B) | ISOPROPYL ALCOHOL | non-polymer | 60.1 | 5 | Chemie (IPA) | |||
| 3 | D (A) | N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide | non-polymer | 415.5 | 1 | BIRD (PRD_000919) Chemie (INN) | |||
| 4 | E, L (A, B) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 5 | F (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 6 | G (B) | (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide | non-polymer | 562.7 | 1 | Chemie (786) | |||
| 7 | M, N (A, B) | water | water | 18.0 | 288 | Chemie (HOH) |
Sequence modifications
A, B: 215 - 476 (UniProt: P78536)
| PDB | External Database | Details |
|---|---|---|
| Ala 266 | Ser 266 | engineered mutation |
| Gly 353 | Val 353 | engineered mutation |
| Gln 452 | Asn 452 | engineered mutation |
| Gly 477 | - | expression tag |
| Ser 478 | - | expression tag |
| His 479 | - | expression tag |
| His 480 | - | expression tag |
| His 481 | - | expression tag |
| His 482 | - | expression tag |
| His 483 | - | expression tag |
| His 484 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 61138.3 | |
| Non-Polymers* | Number of molecules | 10 |
| Total formula weight | 1449.6 | |
| All* | Total formula weight | 62587.8 |
