MolNFT v1 · #164665 · protein
Thrombin in complex with a D-phe-pro-N-amidinopiperidine derivative
6T57 · Prothrombin: “Thrombin in complex with a D-phe-pro-N-amidinopiperidine derivative”. X-ray diffraction, 4 ligands (J3I, NAG, NA), 2 pockets (best druggability 0.51). MolNFT v1 #164665 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6T57
- Type
- protein
- Length
- 289 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
- J3I, NAG, NA, PO4
- Pockets
- 2 · best druggability 0.51
Structure
x-ray diffraction · 3 distinct chains · 17% 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 | 14% helix, 36% strand | P00734 |
| I | Hirudin variant-2 | protein | 11 | 36% helix, 0% strand | P09945 |
Ligands and binding sites
- J3I · (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide · 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 · chains H
- TFA · trifluoroacetic acid · 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 | 153 | 0.51 | 0.79 | 33 | J3I, TFA |
| 2 | 54 | 0.27 | 0.73 | 12 | empty |
Interfaces
2 interfaces between chains.
- L–H · 1119 Ų buried · 28 hydrogen bonds · protein-protein
- H–I · 626 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, sulfation).
Compared structures
- 6T57 · Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative · 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 6T57 · PDBe 6T57 · UniProt P00734 · UniProt P09945
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