5OM2
Crystal structure of Alpha1-antichymotrypsin variant DBS-I1: a drug-binding serpin for doxycycline
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Alpha-1-antichymotrypsin | polymer | 369 | 41870.4 | 1 | UniProt (P01011) Pfam (PF00079) | Homo sapiens (Human) | ACT,Cell growth-inhibiting gene 24/25 protein,Serpin A3 |
| 2 | B (B) | Alpha-1-antichymotrypsin | polymer | 40 | 4744.6 | 1 | UniProt (P01011) | Homo sapiens (Human) | ACT,Cell growth-inhibiting gene 24/25 protein,Serpin A3 |
| 3 | C (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
| 4 | D (B) | (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE | non-polymer | 444.4 | 1 | Chemie (DXT) | |||
| 5 | E, F (A, B) | water | water | 18.0 | 365 | Chemie (HOH) |
Sequence modifications
A: 3 - 360 (UniProt: P01011)
B: 361 - 400 (UniProt: P01011)
| PDB | External Database | Details |
|---|---|---|
| Met -8 | - | initiating methionine |
| Lys -7 | - | expression tag |
| His -6 | - | expression tag |
| His -5 | - | expression tag |
| His -4 | - | expression tag |
| His -3 | - | expression tag |
| His -2 | - | expression tag |
| His -1 | - | expression tag |
| Met 0 | - | expression tag |
| Lys 1 | - | expression tag |
| Gln 2 | - | expression tag |
| Arg 24 | Leu 47 | engineered mutation |
| Phe 194 | Trp 217 | engineered mutation |
| Tyr 215 | Trp 238 | engineered mutation |
| Gln 242 | Glu 265 | engineered mutation |
| Asn 244 | Lys 267 | engineered mutation |
| Ser 269 | Leu 292 | engineered mutation |
| Gln 270 | Pro 293 | engineered mutation |
| Ala 274 | Lys 297 | engineered mutation |
| Phe 276 | Trp 299 | engineered mutation |
| Phe 277 | Arg 300 | engineered mutation |
| Leu 355 | Val 378 | engineered mutation |
| Glu 356 | Lys 379 | engineered mutation |
| Val 357 | Ile 380 | engineered mutation |
| Leu 358 | Thr 381 | engineered mutation |
| Phe 359 | Leu 382 | engineered mutation |
| Gln 360 | Leu 383 | engineered mutation |
| PDB | External Database | Details |
|---|---|---|
| Gly 361 | Ser 384 | engineered mutation |
| Pro 362 | Ala 385 | engineered mutation |
| Asp 382 | Pro 405 | engineered mutation |
| His 383 | Thr 406 | engineered mutation |
| Phe 384 | Asp 407 | engineered mutation |
| Trp 386 | Gln 409 | engineered mutation |
| Ser 387 | Asn 410 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 46615.0 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 506.5 | |
| All* | Total formula weight | 47121.5 |
