MolNFT v1 · #172185 · protein
Crystal structure of thrombin in complex with COMPOUND10
6ZUG · Prothrombin: “Crystal structure of thrombin in complex with COMPOUND10”. X-ray diffraction, 2 ligands (QPW, NAG), 1 pocket (best druggability 0.60). MolNFT v1 #172185 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6ZUG
- Type
- protein
- Length
- 288 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prothrombin; Hirudin-2
- EC
- 3.4.21.5
- UniProt
- P00734, P28504
- Ligands
- QPW, NAG
- Pockets
- 1 · best druggability 0.60
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Prothrombin (EC 3.4.21.5) | protein | 27 | 37% helix, 0% strand | P00734 |
| H | Prothrombin (EC 3.4.21.5) | protein | 250 | 15% helix, 37% strand | P00734 |
| I | Hirudin-2 | protein | 11 | 27% helix, 0% strand | P28504 |
Ligands and binding sites
- QPW · 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide · ligand · chains H
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 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 | 307 | 0.60 | 0.78 | 43 | QPW |
Interfaces
2 interfaces between chains.
- L–H · 1102 Ų buried · 29 hydrogen bonds · protein-protein
- H–I · 660 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, 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 6ZUG · PDBe 6ZUG · UniProt P00734 · UniProt P28504
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