MolNFT v1 · #127072 · protein
Thrombin mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3- CHLOROBENZYL)PYRROLIDINE-2-carboxamide
5MLS · Thrombin light chain: “Thrombin mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3- CHLOROBENZYL)PYRROLIDINE-2-carboxamide”. X-ray diffraction, 3 ligands (22U, NA, PO4), 1 pocket (best druggability 0.56). MolNFT v1 #127072 on…
- PDB
- 5MLS
- Type
- protein
- Length
- 289 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thrombin light chain; Thrombin heavy chain; Hirudin variant-2
- EC
- 3.4.21.5
- UniProt
- P00734, P09945
- Ligands
- 22U, NA, PO4
- Pockets
- 1 · best druggability 0.56
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Thrombin light chain (EC 3.4.21.5) | protein | 28 | 36% helix, 0% strand | P00734 |
| H | Thrombin heavy chain (EC 3.4.21.5) | protein | 250 | 15% helix, 36% strand | P00734 |
| D | Hirudin variant-2 | protein | 11 | 36% helix, 0% strand | P09945 |
Ligands and binding sites
- 22U · D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide · ligand · chains H
- NA · Sodium ion · metal · 2 copies · chains H
- PO4 · Phosphate ion · ion
- GOL · Glycerol · additive · 6 copies · chains H
- DMS · Dimethyl sulfoxide · additive · 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 | 267 | 0.56 | 0.77 | 38 | 22U, GOL |
Interfaces
2 interfaces between chains.
- L–H · 1154 Ų buried · 27 hydrogen bonds · protein-protein
- H–D · 646 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 modified (disulfide, sulfation).
Compared structures
- 5MLS · Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3-chlorobenzyl)pyrrolidine… · the same entry in another collection · chain L against L, 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 P09945
- Elsewhere: RCSB PDB 5MLS · PDBe 5MLS · UniProt P00734 · UniProt P09945
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