3KK6
Crystal Structure of Cyclooxygenase-1 in complex with celecoxib
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 1 | polymer | 553 | 63724.1 | 2 | UniProt (P05979) Pfam (PF03098) | Ovis aries (domestic sheep lambs wild sheep) | Cyclooxygenase-1, COX-1, Prostaglandin-endoperoxide synthase 1, Prostaglandin H2 synthase 1, PGH synthase 1, PGHS-1, PHS 1 |
| 2 | C (C) | alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 910.8 | 1 | In PDB GlyTouCan (G19294PB) | |||
| 3 | D, E, G (D, E, G) | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 3 | In PDB GlyTouCan (G07375KG) | |||
| 4 | F (F) | beta-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 748.7 | 1 | In PDB GlyTouCan (G26644CA) | |||
| 5 | H, M (A, B) | PROTOPORPHYRIN IX CONTAINING FE | non-polymer | 616.5 | 2 | Chemie (HEM) | |||
| 6 | I, N (A, B) | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE | non-polymer | 381.4 | 2 | Chemie (CEL) | |||
| 7 | J, K, O, P (A, B) | octyl beta-D-glucopyranoside | non-polymer | 292.4 | 4 | Chemie (BOG) | |||
| 8 | L (A) | CITRATE ANION | non-polymer | 189.1 | 1 | Chemie (FLC) | |||
| 9 | Q, R (A, B) | water | water | 18.0 | 105 | Chemie (HOH) |
Sequence modifications
A, B: 32 - 584 (UniProt: P05979)
| PDB | External Database | Details |
|---|---|---|
| Leu 92 | Met 92 | SEE REMARK 999 |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 127448.3 | |
| Branched | Number of molecules | 5 |
| Total formula weight | 2932.7 | |
| Non-Polymers* | Number of molecules | 9 |
| Total formula weight | 3354.3 | |
| All* | Total formula weight | 133735.3 |
