MolNFT v2 · #129910 · protein
Crystal form 2 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically modulated drug-binding serpin for doxorubicin
5OM8 · Alpha-1-antichymotrypsin: “Crystal form 2 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically modulated drug-binding…”. X-ray diffraction at 2.2, 2 ligands (NI, CL), 2 pockets (best druggability 0.49). MolNFT v2…
- PDB
- 5OM8
- Type
- protein
- Length
- 369 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.2
- Source
- Homo sapiens
- Molecule
- Alpha-1-antichymotrypsin
- UniProt
- P01011
- Ligands
- NI, CL
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · resolution 2.2 · 2 distinct chains · 31% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-1-antichymotrypsin | protein | 336 | 34% helix, 36% strand | P01011 |
| B | Alpha-1-antichymotrypsin | protein | 33 | 0% helix, 52% strand | P01011 |
Ligands and binding sites
- NI · Nickel (II) ion · metal · chains A
- CL · Chloride ion · ion · chains A, B
- EDO · 1,2-ethanediol · additive · chains A, 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 | 77 | 0.49 | 0.83 | 27 | empty |
| 2 | 80 | 0.39 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2534 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 5OM8 · Crystal form 2 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 0.92
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 5OM8 · PDBe 5OM8 · UniProt P01011
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