5JW1
Crystal structure of Celecoxib bound to S121P murine COX-2 mutant
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) | Prostaglandin G/H synthase 2 | polymer | 552 | 63598.6 | 2 | UniProt (Q05769) Pfam (PF00008) Pfam (PF03098) | Mus musculus (Mouse) | Cyclooxygenase-2,COX-2,Glucocorticoid-regulated inflammatory cyclooxygenase,Gripghs,Macrophage activation-associated marker protein P71/73,PES-2,PHS II,Prostaglandin H2 synthase 2,PGHS-2,Prostaglandin-endoperoxide synthase 2,TIS10 protein |
| 2 | C, D (C, D) | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 2 | In PDB GlyTouCan (G42666HT) | |||
| 3 | E, J (A, B) | PROTOPORPHYRIN IX CONTAINING CO | non-polymer | 619.6 | 2 | Chemie (COH) | |||
| 4 | F, K (A, B) | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE | non-polymer | 381.4 | 2 | Chemie (CEL) | |||
| 5 | G (A) | octyl beta-D-glucopyranoside | non-polymer | 292.4 | 1 | Chemie (BOG) | |||
| 6 | H, I, L, M (A, B) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 4 | Chemie (NAG) | |||
| 7 | N, O (A, B) | water | water | 18.0 | 15 | Chemie (HOH) |
Sequence modifications
A, B: 35 - 584 (UniProt: Q05769)
| PDB | External Database | Details |
|---|---|---|
| His 33 | - | expression tag |
| His 34 | - | expression tag |
| Pro 122 | Ser 107 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 127197.1 | |
| Branched | Number of molecules | 2 |
| Total formula weight | 848.8 | |
| Non-Polymers* | Number of molecules | 9 |
| Total formula weight | 3179.1 | |
| All* | Total formula weight | 131225.0 |
