5TZO
Computationally Designed Fentanyl Binder - Fen49*-Complex
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C | Endo-1,4-beta-xylanase A | polymer | 188 | 20433.2 | 3 | UniProt (P18429) Pfam (PF00457) In PDB | Bacillus subtilis (strain 168) | Xylanase A,1,4-beta-D-xylan xylanohydrolase A |
| 2 | A, B, C | N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | non-polymer | 336.5 | 6 | Chemie (7V7) | |||
| 3 | A, B | POTASSIUM ION | non-polymer | 39.1 | 3 | Chemie (K) | |||
| 4 | A, B, C | CHLORIDE ION | non-polymer | 35.5 | 3 | Chemie (CL) | |||
| 5 | water | water | 18.0 | 714 | Chemie (HOH) |
Sequence modifications
A, B, C: 2 - 185 (UniProt: P18429)
| PDB | External Database | Details |
|---|---|---|
| Gly -2 | - | expression tag |
| Pro -1 | - | expression tag |
| His 0 | - | expression tag |
| Met 1 | - | expression tag |
| Leu 7 | Gln 35 | conflict |
| Phe 9 | Trp 37 | conflict |
| Ser 35 | Asn 63 | conflict |
| Trp 63 | Asn 91 | conflict |
| Ala 65 | Tyr 93 | conflict |
| Ala 67 | Thr 95 | conflict |
| Val 69 | Tyr 97 | conflict |
| Ala 78 | Glu 106 | conflict |
| Ala 88 | Tyr 116 | conflict |
| Trp 90 | Pro 118 | conflict |
| Ala 172 | Glu 200 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 61299.7 | |
| Non-Polymers* | Number of molecules | 12 |
| Total formula weight | 2242.5 | |
| All* | Total formula weight | 63542.2 |
