human plasmakallikrein protease domain in complex with active site directed inhibitor. Determined by X-ray diffraction at 1.42 Å resolution. Released 8 Jul 2020.
Explore 6T7P in 3D Show helices and sheets RCSB PDB PDBe
6T7P 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 | 17 | 1 | 1 |
| β-strand | 20-21 | 2 | 2 |
| β-strand | 30-36 | 7 | 3 |
| β-strand | 38C-48 | 11 | 3 |
| β-strand | 51-54 | 4 | 3 |
| α-helix | 56-59 | 4 | |
| β-strand | 65A-67 | 4 | 3 |
| β-strand | 72 | 1 | 4 |
| α-helix | 73-75 | 3 | |
| β-strand | 83 | 1 | 3 |
| β-strand | 85-90 | 6 | 3 |
| β-strand | 104-108 | 5 | 3 |
| α-helix | 111-114 | 4 | |
| β-strand | 115 | 1 | 5 |
| β-strand | 118 | 1 | 5 |
| α-helix | 120-121 | 2 | |
| β-strand | 122 | 1 | 2 |
| α-helix | 123 | 1 | |
| α-helix | 130-132 | 3 | |
| β-strand | 136-140 | 5 | 2 |
| β-strand | 154 | 1 | 4 |
| α-helix | 155 | 1 | |
| β-strand | 156-159 | 4 | 2 |
| β-strand | 162-163 | 2 | 2 |
| α-helix | 165-171 | 7 | |
| β-strand | 180-183 | 4 | 2 |
| β-strand | 189 | 1 | 1 |
| β-strand | 198-203 | 6 | 2 |
| β-strand | 206-215 | 10 | 2 |
| β-strand | 226-230 | 5 | 2 |
| α-helix | 231-234 | 4 | |
| α-helix | 235-241 | 7 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Plasma kallikrein | A | protein | 242 | Homo sapiens | P03952 (AlphaFold model) |
>6T7P_1 Plasma kallikrein (chains A) IVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSG ILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPICLPSKGDT STIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGG KDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDG KA
| ID | Name | Formula | Copies |
|---|---|---|---|
| MU8 | (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}… | C26 H24 Cl N3 O3 | 1 |
| PO4 | Phosphate ion | O4 P | 1 |
| GSH | Glutathione | C10 H17 N3 O6 S | 1 |
Water and common crystallization additives (GOL, DMS) are not listed.
Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. Lorthiois, E., Roache, J., Barnes-Seeman, D. et al. J Med Chem (2020) 63:8088-8113. DOI 10.1021/acs.jmedchem.0c00279 · 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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