4O5T
Crystal structure of Diels-Alderase CE20 in complex with a product analog
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | Diisopropyl-fluorophosphatase | polymer | 337 | 37300.1 | 2 | UniProt (Q7SIG4) Pfam (PF08450) In PDB | Loligo vulgaris (Common European squid) | Diels-Alderase C20, DFPase |
| 2 | A, B | 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate | non-polymer | 469.4 | 2 | Chemie (XDA) | |||
| 3 | water | water | 18.0 | 25 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 327 (UniProt: Q7SIG4)
| PDB | External Database | Details |
|---|---|---|
| Met 13 | Val 13 | engineered mutation |
| Thr 21 | Glu 21 | engineered mutation |
| Val 33 | Ile 33 | engineered mutation |
| Ser 36 | Pro 36 | SEE REMARK 999 |
| Pro 37 | Glu 37 | SEE REMARK 999 |
| Leu 38 | Val 38 | SEE REMARK 999 |
| Ser 39 | Glu 39 | SEE REMARK 999 |
| Glu 40 | Val 40 | SEE REMARK 999 |
| Ala 41 | Asn 41 | SEE REMARK 999 |
| Leu 42 | Gly 42 | SEE REMARK 999 |
| Ile 43 | Lys 43 | SEE REMARK 999 |
| Asn 44 | Pro 44 | SEE REMARK 999 |
| Ala 45 | Ala 45 | SEE REMARK 999 |
| Asn 46 | - | SEE REMARK 999 |
| Ser 47 | - | SEE REMARK 999 |
| Leu 48 | - | SEE REMARK 999 |
| Ala 49 | - | SEE REMARK 999 |
| Glu 50 | - | SEE REMARK 999 |
| Ala 51 | - | SEE REMARK 999 |
| Tyr 52 | - | SEE REMARK 999 |
| Glu 53 | - | SEE REMARK 999 |
| Ala 54 | - | SEE REMARK 999 |
| Arg 55 | - | SEE REMARK 999 |
| Ser 56 | - | SEE REMARK 999 |
| Asp 57 | - | SEE REMARK 999 |
| Ala 58 | - | SEE REMARK 999 |
| His 63 | Arg 50 | engineered mutation |
| Ser 85 | Ile 72 | engineered mutation |
| Ile 87 | Ala 74 | engineered mutation |
| Asn 121 | Lys 108 | engineered mutation |
| Cys 128 | Arg 115 | engineered mutation |
| Ala 133 | Asn 120 | engineered mutation |
| Tyr 134 | Asp 121 | engineered mutation |
| Gly 151 | Glu 138 | engineered mutation |
| Phe 157 | Tyr 144 | engineered mutation |
| Ile 159 | Arg 146 | engineered mutation |
| Leu 161 | Met 148 | engineered mutation |
| Arg 162 | Gln 149 | engineered mutation |
| Cys 186 | Phe 173 | engineered mutation |
| Ala 188 | Asn 175 | engineered mutation |
| Gln 208 | Thr 195 | engineered mutation |
| Asn 223 | Lys 210 | engineered mutation |
| Lys 238 | Glu 225 | engineered mutation |
| Ala 242 | Asp 229 | engineered mutation |
| Val 245 | Asp 232 | engineered mutation |
| Ala 284 | Ser 271 | engineered mutation |
| Asp 301 | Glu 288 | engineered mutation |
| Ser 322 | Leu 309 | engineered mutation |
| Gly 328 | - | expression tag |
| Ser 329 | - | expression tag |
| Leu 330 | - | expression tag |
| Glu 331 | - | expression tag |
| His 332 | - | expression tag |
| His 333 | - | expression tag |
| His 334 | - | expression tag |
| His 335 | - | expression tag |
| His 336 | - | expression tag |
| His 337 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 74600.2 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 938.9 | |
| All* | Total formula weight | 75539.0 |
