MolNFT v1 · #22607 · protein
Crystal structure of thrombin in complex with compound 14B
1TA6: “Crystal structure of thrombin in complex with compound 14B”. X-ray diffraction, 1 ligand (177), 1 pocket (best druggability 0.56). MolNFT v1 #22607 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1TA6
- Type
- protein
- Length
- 287 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thrombin; Hirudin
- EC
- 3.4.21.5
- UniProt
- P00734, P28504
- Ligands
- 177
- Pockets
- 1 · best druggability 0.56
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thrombin (EC 3.4.21.5) | protein | 276 | 17% helix, 32% strand | P00734 |
| B | Hirudin | protein | 11 | 36% helix, 0% strand | P28504 |
Ligands and binding sites
- 177 · 1-[2-amino-2-cyclohexyl-acetyl]-pyrrolidine-3-carboxylic acid 5-chloro-2-(2-ethylcarbamoyl-ethoxy)-benzylamide · ligand · chains A
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 | 279 | 0.56 | 0.76 | 40 | 177 |
Interfaces
1 interface between chains.
- A–B · 682 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 modified (disulfide, sulfation).
Compared structures
- 1TA6 · Crystal structure of thrombin in complex with compound 14b · the same entry in another collection · chain A against A, TM-score 1.00
- P00734 · AlphaFold monomer V2.0 prediction for prothrombin (P00734) · a predicted model of the same protein · chain A against A, TM-score 0.92
- P28504 · AlphaFold monomer V2.0 prediction for hirudin-2 (P28504) · a predicted model of the same protein · chain B against A, TM-score 0.51
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 1TA6 · PDBe 1TA6 · UniProt P00734 · UniProt P28504
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