MolNFT v1 · #113505 · protein
Thrombin in complex with ((4-CHLOROPHENYL)SULFAMOYL))DIEMETHYLAMINE
5AHG · Thrombin heavy chain: “Thrombin in complex with ((4-CHLOROPHENYL)SULFAMOYL))DIEMETHYLAMINE”. X-ray diffraction, 4 ligands (Y4L, NAG, NA), 2 pockets (best druggability 0.56). MolNFT v1 #113505 on GenesisL1: 3D structure, binding…
- PDB
- 5AHG
- Type
- protein
- Length
- 289 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thrombin heavy chain; Hirudin variant-2; Thrombin light chain
- EC
- 3.4.21.5
- UniProt
- P00734, P28511
- Ligands
- Y4L, NAG, NA, PO4
- Pockets
- 2 · best druggability 0.56
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| H | Thrombin heavy chain (EC 3.4.21.5) | protein | 250 | 16% helix, 34% strand | P00734 |
| I | Hirudin variant-2 | protein | 11 | 27% helix, 0% strand | P28511 |
| L | Thrombin light chain (EC 3.4.21.5) | protein | 28 | 36% helix, 0% strand | P00734 |
Ligands and binding sites
- Y4L · ((4-Chlorophenyl)sulfamoyl))dimethylamine · 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
- GOL · Glycerol · additive · 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 | 290 | 0.56 | 0.76 | 39 | Y4L |
| 2 | 57 | 0.28 | 0.74 | 13 | empty |
Interfaces
2 interfaces between chains.
- H–L · 1112 Ų buried · 28 hydrogen bonds · protein-protein
- H–I · 618 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, sulfation).
Compared structures
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 P28511
- Elsewhere: RCSB PDB 5AHG · PDBe 5AHG · UniProt P00734 · UniProt P28511
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