MolNFT v1 · #19173 · protein
Crystal structure of thrombin complexed with an guanidine-mimetic inhibitor
1QBV · Thrombin (light chain): “Crystal structure of thrombin complexed with an guanidine-mimetic inhibitor”. X-ray diffraction, 1 ligand (PPX), 1 pocket (best druggability 0.55). MolNFT v1 #19173 on GenesisL1: 3D structure, binding sites…
- PDB
- 1QBV
- Type
- protein
- Length
- 286 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thrombin (light chain); Thrombin (heavy chain); Hirudin
- EC
- 3.4.21.5
- UniProt
- P00734, P28504
- Ligands
- PPX
- Pockets
- 1 · best druggability 0.55
Structure
x-ray diffraction · 3 distinct chains · 17% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Thrombin (light chain) (EC 3.4.21.5) | protein | 26 | 35% helix, 0% strand | P00734 |
| H | Thrombin (heavy chain) (EC 3.4.21.5) | protein | 249 | 15% helix, 37% strand | P00734 |
| E | Hirudin | protein | 11 | 36% helix, 0% strand | P28504 |
Ligands and binding sites
- PPX · [phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine · ligand · chains H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 282 | 0.55 | 0.76 | 40 | PPX |
Interfaces
2 interfaces between chains.
- L–H · 1073 Ų buried · 25 hydrogen bonds · protein-protein
- H–E · 657 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 modified (disulfide, sulfation).
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P00734
- Every structure of UniProt P28504
- Elsewhere: RCSB PDB 1QBV · PDBe 1QBV · UniProt P00734 · UniProt P28504
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