7X2S
Crystal Structure of hetero-Diels-Alderase PycR1 in complex with Neosetophomone B and tropolone o-quinone methide
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | PycR1 | polymer | 388 | 42954.1 | 1 | UniProt (by SIFTS) (A0A9Y2YAC0) | Leptobacillium sp. | |
| 2 | B (B) | alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 1235.1 | 1 | In PDB GlyTouCan (G94559IJ) | |||
| 3 | C (C) | 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 | D (A) | (1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-one | non-polymer | 384.5 | 1 | Chemie (813) | |||
| 5 | E (A) | 6-methyl-7-methylidene-3-oxidanyl-cyclohepta-2,5-diene-1,4-dione | non-polymer | 164.2 | 1 | Chemie (80W) | |||
| 6 | F, G, H, I, J (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 5 | Chemie (EDO) | |||
| 7 | K (A) | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | non-polymer | 195.2 | 1 | Chemie (MES) | |||
| 8 | L (A) | CALCIUM ION | non-polymer | 40.1 | 1 | Chemie (CA) | |||
| 9 | M (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 10 | N (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) | |||
| 11 | O (A) | water | water | 18.0 | 412 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 42954.1 | |
| Branched | Number of molecules | 2 |
| Total formula weight | 1659.5 | |
| Non-Polymers* | Number of molecules | 11 |
| Total formula weight | 1264.5 | |
| All* | Total formula weight | 45878.2 |
