MolNFT v1 · #32451 · protein
Crystal structure of factor xa in complex with compound 45
2BQW · Coagulation factor X: “Crystal structure of factor xa in complex with compound 45”. X-ray diffraction, 2 ligands (IIE, CA), 2 pockets (best druggability 0.46). MolNFT v1 #32451 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2BQW
- Type
- protein
- Length
- 286 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor X; Factor xa
- EC
- 3.4.21.6
- UniProt
- P00742
- Ligands
- IIE, CA
- Pockets
- 2 · best druggability 0.46
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor X (EC 3.4.21.6) | protein | 52 | 13% helix, 27% strand | P00742 |
| B | Factor xa (EC 3.4.21.6) | protein | 234 | 14% helix, 36% strand | P00742 |
Ligands and binding sites
- IIE · 1-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide · ligand · chains B
- CA · Calcium ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 119 | 0.46 | 0.78 | 24 | IIE |
| 2 | 91 | 0.37 | 0.75 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 956 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
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 P00742
- Elsewhere: RCSB PDB 2BQW · PDBe 2BQW · UniProt P00742
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