MolNFT v1 · #105948 · protein
Crystal structure of thrombin mutant S195T (free form)
4RKJ · Thrombin light chain: “Crystal structure of thrombin mutant S195T (free form)”. X-ray diffraction, 1 ligand (K), 2 pockets (best druggability 0.53). MolNFT v1 #105948 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4RKJ
- Type
- protein
- Length
- 284 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thrombin light chain; Thrombin heavy chain
- EC
- 3.4.21.5
- UniProt
- P00734
- Ligands
- K
- Pockets
- 2 · best druggability 0.53
Structure
x-ray diffraction · 2 distinct chains · 18% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thrombin light chain (EC 3.4.21.5) | protein | 32 | 38% helix, 0% strand | P00734 |
| B | Thrombin heavy chain (EC 3.4.21.5) | protein | 252 | 15% helix, 34% strand | P00734 |
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 | 238 | 0.53 | 0.76 | 31 | GOL |
| 2 | 50 | 0.28 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1283 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4RKJ · Crystal structure of thrombin mutant S195T (free form) · 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
- Elsewhere: RCSB PDB 4RKJ · PDBe 4RKJ · UniProt P00734
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