N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable PlasmaKallikrein Inhibitors complex with Compound 4 ((3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one). Determined by X-ray diffraction at 1.58 Å resolution. Released 11 Mar 2026.
Explore 10LR in 3D Show helices and sheets RCSB PDB PDBe
10LR contains 10 α-helices and 22 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 392 | 1 | 1 |
| β-strand | 395-396 | 2 | 2 |
| β-strand | 405-411 | 7 | 3 |
| β-strand | 415-425 | 11 | 3 |
| β-strand | 428-431 | 4 | 3 |
| α-helix | 433-436 | 4 | |
| α-helix | 442-444 | 3 | |
| β-strand | 445-448 | 4 | 3 |
| β-strand | 453 | 1 | 4 |
| α-helix | 454-456 | 3 | |
| β-strand | 464 | 1 | 3 |
| β-strand | 466-471 | 6 | 3 |
| β-strand | 485-489 | 5 | 3 |
| α-helix | 492-495 | 4 | |
| β-strand | 496 | 1 | 5 |
| β-strand | 499 | 1 | 5 |
| α-helix | 501-502 | 2 | |
| β-strand | 503 | 1 | 2 |
| α-helix | 504 | 1 | |
| β-strand | 517-521 | 5 | 2 |
| β-strand | 534 | 1 | 4 |
| α-helix | 535 | 1 | |
| β-strand | 536-539 | 4 | 2 |
| β-strand | 542-543 | 2 | 2 |
| α-helix | 545-551 | 7 | |
| β-strand | 561-564 | 4 | 2 |
| β-strand | 572 | 1 | 1 |
| β-strand | 581-586 | 6 | 2 |
| β-strand | 589-598 | 10 | 2 |
| β-strand | 609-613 | 5 | 2 |
| α-helix | 614-617 | 4 | |
| α-helix | 618-627 | 10 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Plasma kallikrein | A | protein | 275 | Homo sapiens | P03952 (AlphaFold model) |
>10LR_1 Plasma kallikrein (chains A) KREAEANTGDNSVSTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWV LTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKL QAPLNYTEFQKPISLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQ KRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPG VYTKVAEYMDWILEKTQSSDGKAQMQSPAHHHHHH
| ID | Name | Formula | Copies |
|---|---|---|---|
| A1C6Q | (3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]… | C23 H21 Cl F N5 O3 | 1 |
| NAG | 2-acetamido-2-deoxy-beta-D-glucopyranose | C8 H15 N O6 | 1 |
Water and common crystallization additives (MES) are not listed.
N ‐Alkyl and N ‐Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors. Merchant, R.R., Chernyak, N., Lopez, J.A. et al. ACS Med Chem Lett (2026) 17:744-749. DOI 10.1021/acsmedchemlett.6c00066 · PubMed
Other PDB entries of the same protein (UniProt P03952 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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