MolNFT v1 · #50996 · protein
Thrombin-hirugen binary complex at 1.26A resolution
2UUF · Human alpha thrombin: “Thrombin-hirugen binary complex at 1.26A resolution”. X-ray diffraction, 2 ligands (NA, CA), 2 pockets (best druggability 0.55). MolNFT v1 #50996 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2UUF
- Type
- protein
- Length
- 290 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Human alpha thrombin; Thrombin; Hirudin I
- EC
- 3.4.21.5
- UniProt
- P00734, P28501
- Ligands
- NA, CA
- Pockets
- 2 · best druggability 0.55
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Human alpha thrombin (EC 3.4.21.5) | protein | 28 | 36% helix, 0% strand | P00734 |
| B | Thrombin (EC 3.4.21.5) | protein | 252 | 15% helix, 35% strand | P00734 |
| H | Hirudin I | protein | 10 | 30% helix, 0% strand | P28501 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 226 | 0.55 | 0.78 | 37 | empty |
| 2 | 50 | 0.26 | 0.74 | 11 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1136 Ų buried · 30 hydrogen bonds · protein-protein
- B–H · 623 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 modified (disulfide, sulfation).
Compared structures
- 2UUF · Thrombin-hirugen binary complex at 1.26A resolution · the same entry in another collection · chain A against A, TM-score 1.00
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 P28501
- Elsewhere: RCSB PDB 2UUF · PDBe 2UUF · UniProt P00734 · UniProt P28501
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