MolNFT v1 · #171086 · protein
Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl) benzenesulfonamide (J80)
6YSX · Prothrombin: “Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl) benzenesulfonamide (J80)”. X-ray diffraction, 4 ligands (08D, NAG, NA), 2 pockets (best druggability 0.55). MolNFT v1 #171086 on GenesisL1: 3D structure…
- PDB
- 6YSX
- Type
- protein
- Length
- 288 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prothrombin; Hirudin variant-2
- EC
- 3.4.21.5
- UniProt
- P00734, P09945
- Ligands
- 08D, NAG, NA, PO4
- Pockets
- 2 · best druggability 0.55
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| L | Prothrombin (EC 3.4.21.5) | protein | 28 | 36% helix, 0% strand | P00734 |
| H | Prothrombin (EC 3.4.21.5) | protein | 250 | 15% helix, 36% strand | P00734 |
| I | Hirudin variant-2 | protein | 10 | 30% helix, 0% strand | P09945 |
Ligands and binding sites
- 08D · Sulfamethoxazole · ligand · chains H
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains H
- NA · Sodium ion · metal · 2 copies · chains H
- PO4 · Phosphate ion · ion · chains H
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains H
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 | 233 | 0.55 | 0.77 | 39 | 08D |
| 2 | 55 | 0.27 | 0.73 | 13 | empty |
Interfaces
2 interfaces between chains.
- L–H · 1111 Ų buried · 27 hydrogen bonds · protein-protein
- H–I · 607 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, sulfation).
Compared structures
- 6YSX · Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) · the same entry in another collection · chain L against L, TM-score 1.00
- P09945 · AlphaFold monomer V2.0 prediction for hirudin variant-2 (P09945) · a predicted model of the same protein · chain I against A, TM-score 0.56
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 6YSX · PDBe 6YSX · UniProt P00734 · UniProt P09945
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