3KME
Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor
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) | TNF-alpha-converting enzyme | polymer | 270 | 30569.1 | 2 | UniProt (P78536) Pfam (PF13574) | Homo sapiens (human) | ADAM 17, Disintegrin and metalloproteinase domain-containing protein 17, TNF-alpha convertase, Snake venom-like protease |
| 2 | C, F (A, B) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 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) PubChem (1620) PubChem (24978492) PubChem (60097316) PubChem (444587) PubChem (10093303) PubChem (124303443) PubChem (134693925) PubChem (137349559) PubChem (139592919) | |||
| 4 | E (A) | ISOPROPYL ALCOHOL | non-polymer | 60.1 | 1 | Chemie (IPA) | |||
| 5 | G (B) | (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide | non-polymer | 374.5 | 1 | Chemie (Z59) PubChem (44517651) | |||
| 6 | H, I (A, B) | water | water | 18.0 | 299 | 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 | 5 |
| Total formula weight | 980.9 | |
| All* | Total formula weight | 62119.2 |
