3QMO
X-ray crystal structure of NS-398 bound to the cyclooxygenase channel of cyclooxygenase-2
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 | 610 | 69878.8 | 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, PGH synthase 2, PGHS-2, Prostaglandin-endoperoxide synthase 2, TIS10 protein |
| 2 | C, E (C, E) | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 2 | In PDB GlyTouCan (G07375KG) | |||
| 3 | D (D) | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 1 | In PDB GlyTouCan (G42666HT) | |||
| 4 | F (F) | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 586.5 | 1 | In PDB GlyTouCan (G15407YE) | |||
| 5 | G, H, I, O, P... (A, B) | GLYCEROL | non-polymer | 92.1 | 6 | Chemie (GOL) | |||
| 6 | J, R (A, B) | N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide | non-polymer | 314.4 | 2 | Chemie (NS4) | |||
| 7 | K, S (A, B) | PROTOPORPHYRIN IX CONTAINING FE | non-polymer | 616.5 | 2 | Chemie (HEM) | |||
| 8 | L, T (A, B) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 2 | Chemie (NAG) | |||
| 9 | M (A) | octyl beta-D-glucopyranoside | non-polymer | 292.4 | 1 | Chemie (BOG) | |||
| 10 | N (B) | alpha-D-mannopyranose | non-polymer | 180.2 | 1 | Chemie (MAN) | |||
| 11 | U, V (A, B) | water | water | 18.0 | 120 | Chemie (HOH) |
Sequence modifications
A, B: 10 - 618 (UniProt: Q05769)
| PDB | External Database | Details |
|---|---|---|
| His 29 | - | expression tag |
| His 30 | - | expression tag |
| His 31 | - | expression tag |
| His 32 | - | expression tag |
| His 33 | - | expression tag |
| His 34 | - | expression tag |
| Ala 594 | Asn 580 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 139757.5 | |
| Branched | Number of molecules | 4 |
| Total formula weight | 1859.7 | |
| Non-Polymers* | Number of molecules | 14 |
| Total formula weight | 3329.2 | |
| All* | Total formula weight | 144946.5 |
