10KZ
N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors
This is a non-PDB format compatible entry.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Plasma kallikrein | polymer | 307 | 34312.8 | 1 | UniProt (P03952) | Homo sapiens (human) | Fletcher factor,Kininogenin,Plasma prekallikrein,PKK |
| 2 | B (A) | (3'R)-1'-(1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one | non-polymer | 454.9 | 1 | Chemie (A1C6O) | |||
| 3 | C (A) | water | water | 18.0 | 251 | Chemie (HOH) |
Sequence modifications
A: 376 - 638 (UniProt: P03952)
| PDB | External Database | Details |
|---|---|---|
| Met 338 | - | expression tag |
| Leu 339 | - | expression tag |
| Leu 340 | - | expression tag |
| Val 341 | - | expression tag |
| Asn 342 | - | expression tag |
| Asp 343 | - | expression tag |
| Ser 344 | - | expression tag |
| His 345 | - | expression tag |
| Gln 346 | - | expression tag |
| Gly 347 | - | expression tag |
| Phe 348 | - | expression tag |
| Asn 349 | - | expression tag |
| Lys 350 | - | expression tag |
| Glu 351 | - | expression tag |
| His 352 | - | expression tag |
| Thr 353 | - | expression tag |
| Ser 354 | - | expression tag |
| Lys 355 | - | expression tag |
| Met 356 | - | expression tag |
| Val 357 | - | expression tag |
| Ser 358 | - | expression tag |
| Ala 359 | - | expression tag |
| Ile 360 | - | expression tag |
| Val 361 | - | expression tag |
| Leu 362 | - | expression tag |
| Tyr 363 | - | expression tag |
| Val 364 | - | expression tag |
| Leu 365 | - | expression tag |
| Leu 366 | - | expression tag |
| Ala 367 | - | expression tag |
| Ala 368 | - | expression tag |
| Ala 369 | - | expression tag |
| Ala 370 | - | expression tag |
| His 371 | - | expression tag |
| Ser 372 | - | expression tag |
| Ala 373 | - | expression tag |
| Phe 374 | - | expression tag |
| Ala 375 | - | expression tag |
| Ser 383 | Cys 383 | conflict |
| Glu 396 | Asn 396 | conflict |
| Glu 453 | Asn 453 | conflict |
| Glu 494 | Asn 494 | conflict |
| Ser 503 | Cys 503 | conflict |
| His 639 | - | expression tag |
| His 640 | - | expression tag |
| His 641 | - | expression tag |
| His 642 | - | expression tag |
| His 643 | - | expression tag |
| His 644 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 34312.8 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 454.9 | |
| All* | Total formula weight | 34767.7 |
