MolNFT v1 · #149209 · protein
Crystal form 1 of ALPHA1-antichymotrypsin variant dbs-II-allo: an allosterically modulated drug-binding serpin for doxorubicin
6FTP · Alpha-1-antichymotrypsin: “Crystal form 1 of ALPHA1-antichymotrypsin variant dbs-II-allo: an allosterically modulated drug-binding…”. X-ray diffraction, 1 ligand (DM2), 3 pockets (best druggability 0.54). MolNFT v1 #149209 on…
- PDB
- 6FTP
- Type
- protein
- Length
- 369 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-1-antichymotrypsin
- UniProt
- P01011
- Ligands
- DM2
- Pockets
- 3 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-1-antichymotrypsin | protein | 335 | 34% helix, 36% strand | P01011 |
| B | Alpha-1-antichymotrypsin | protein | 34 | 0% helix, 50% strand | P01011 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 52 | 0.54 | 0.89 | 21 | EDO |
| 2 | 100 | 0.45 | 0.79 | 15 | DM2 |
| 3 | 80 | 0.38 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2421 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 6FTP · Crystal form 1 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically… · the same entry in another collection · chain A against A, TM-score 1.00
- P01011 · AlphaFold monomer V2.0 prediction for alpha-1-antichymotrypsin (P01011) · a predicted model of the same protein · chain A against A, TM-score 0.93
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 P01011
- Elsewhere: RCSB PDB 6FTP · PDBe 6FTP · UniProt P01011
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