7FQJ
Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
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 | Legumain | polymer | 444 | 50877.7 | 3 | UniProt (Q99538) Pfam (PF01650) Pfam (PF20985) In PDB | Homo sapiens (human) | Asparaginyl endopeptidase,Protease,cysteine 1 |
| 2 | E | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 1 | In PDB GlyTouCan (G42666HT) | |||
| 3 | A, C | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 2 | Chemie (NAG) | |||
| 4 | A, B, C | N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide | non-polymer | 498.5 | 3 | Chemie (WSN) | |||
| 5 | A, C | 1,2-ETHANEDIOL | non-polymer | 62.1 | 4 | Chemie (EDO) | |||
| 6 | A | TETRAETHYLENE GLYCOL | non-polymer | 194.2 | 1 | Chemie (PG4) | |||
| 7 | A | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID | non-polymer | 238.3 | 1 | Chemie (EPE) | |||
| 8 | B | CITRATE ANION | non-polymer | 189.1 | 1 | Chemie (FLC) | |||
| 9 | B | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 10 | C | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 11 | water | water | 18.0 | 664 | Chemie (HOH) |
Sequence modifications
A, B, C: 18 - 433 (UniProt: Q99538)
| PDB | External Database | Details |
|---|---|---|
| Met 0 | - | initiating methionine |
| Lys 1 | - | expression tag |
| Leu 2 | - | expression tag |
| Cys 3 | - | expression tag |
| Ile 4 | - | expression tag |
| Leu 5 | - | expression tag |
| Leu 6 | - | expression tag |
| Ala 7 | - | expression tag |
| Val 8 | - | expression tag |
| Val 9 | - | expression tag |
| Ala 10 | - | expression tag |
| Phe 11 | - | expression tag |
| Val 12 | - | expression tag |
| Gly 13 | - | expression tag |
| Leu 14 | - | expression tag |
| Ser 15 | - | expression tag |
| Leu 16 | - | expression tag |
| Gly 17 | - | expression tag |
| Snn 147 | Asp 147 | conflict |
| Gln 272 | Asn 272 | conflict |
| Val 434 | - | expression tag |
| Asp 435 | - | expression tag |
| His 436 | - | expression tag |
| His 437 | - | expression tag |
| His 438 | - | expression tag |
| His 439 | - | expression tag |
| His 440 | - | expression tag |
| His 441 | - | expression tag |
| His 442 | - | expression tag |
| His 443 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 152633.0 | |
| Branched | Number of molecules | 1 |
| Total formula weight | 424.4 | |
| Non-Polymers* | Number of molecules | 14 |
| Total formula weight | 2928.3 | |
| All* | Total formula weight | 155985.7 |
