MolNFT v1 · #3807 · protein
Crystal structure of human alpha thrombin in complex with BENZO[B]THIOPHENE inhibitor 2
1D3Q · Alpha-thrombin: “Crystal structure of human alpha thrombin in complex with BENZO[B]THIOPHENE inhibitor 2”. X-ray diffraction, 3 ligands (BT2, NAG, NA), 2 pockets (best druggability 0.56). MolNFT v1 #3807 on GenesisL1: 3D structure…
- PDB
- 1D3Q
- Type
- protein
- Length
- 290 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-thrombin; Hirugen
- EC
- 3.4.21.5
- UniProt
- P00734, P28501
- Ligands
- BT2, NAG, NA
- Pockets
- 2 · best druggability 0.56
Structure
x-ray diffraction · 3 distinct chains · 17% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-thrombin (EC 3.4.21.5) | protein | 28 | 36% helix, 0% strand | P00734 |
| B | Alpha-thrombin (EC 3.4.21.5) | protein | 250 | 14% helix, 35% strand | P00734 |
| H | Hirugen | protein | 12 | 33% helix, 0% strand | P28501 |
Ligands and binding sites
- BT2 · 3-[4-(2-pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl] -benzo[b]thiophene · ligand · chains B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains B
- NA · Sodium ion · metal · 2 copies · chains B
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 | 274 | 0.56 | 0.77 | 40 | BT2 |
| 2 | 63 | 0.29 | 0.74 | 15 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1179 Ų buried · 23 hydrogen bonds · protein-protein
- B–H · 680 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, sulfation).
Compared structures
- 1D3Q · Crystal structure of human alpha thrombin in complex with BENZO[B]THIOPHENE inhibitor 2 · 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 1D3Q · PDBe 1D3Q · UniProt P00734 · UniProt P28501
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