MolNFT v1 · #60457 · protein
Factor xa in complex with the inhibitor 1-(4-methoxyphenyl)- 6-(4-(1-(pyrrolidin-1-YLMETHYL)CYCLOPROPYL)PHENYL)-3- (trifluoromethyl)-5,6-dihydro-1H-PYRAZOLO[3,4-C]PYRIDIN- 7(4H)-one
3CS7 · Coagulation factor X: “Factor xa in complex with the inhibitor 1-(4-methoxyphenyl)…”. X-ray diffraction, 2 ligands (LG0, CA), 2 pockets (best druggability 0.48). MolNFT v1 #60457 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3CS7
- Type
- protein
- Length
- 286 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coagulation factor X
- EC
- 3.4.21.6
- UniProt
- P00742
- Ligands
- LG0, CA
- Pockets
- 2 · best druggability 0.48
Structure
x-ray diffraction · 2 distinct chains · 13% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coagulation factor X (EC 3.4.21.6) | protein | 234 | 13% helix, 35% strand | P00742 |
| L | Coagulation factor X (EC 3.4.21.6) | protein | 52 | 13% helix, 27% strand | P00742 |
Ligands and binding sites
- LG0 · 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one · ligand · chains A
- CA · Calcium ion · metal · chains A
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 | 138 | 0.48 | 0.78 | 29 | LG0 |
| 2 | 74 | 0.32 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–L · 923 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3CS7 · FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl… · the same entry in another collection · chain A against A, TM-score 1.00
- P00742 · AlphaFold monomer V2.0 prediction for coagulation factor X (P00742) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 3CS7 · PDBe 3CS7 · UniProt P00742
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