MolNFT v1 · #151199 · protein
Crystal structure of ALPHA1-antichymotrypsin variant newbg-II: a new binding globulin in complex with cortisol
6HGF · Alpha-1-antichymotrypsin: “Crystal structure of ALPHA1-antichymotrypsin variant newbg-II: a new binding globulin in complex with cortisol”. X-ray diffraction, 1 ligand (HCY), 5 pockets (best druggability 0.52). MolNFT v1 #151199 on…
- PDB
- 6HGF
- Type
- protein
- Length
- 372 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-1-antichymotrypsin
- UniProt
- P01011
- Ligands
- HCY
- Pockets
- 5 · best druggability 0.52
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-1-antichymotrypsin | protein | 338 | 34% helix, 36% strand | P01011 |
| B | Alpha-1-antichymotrypsin | protein | 34 | 0% helix, 53% strand | P01011 |
Ligands and binding sites
- HCY · (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione · ligand · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 155 | 0.52 | 0.79 | 18 | HCY |
| 2 | 54 | 0.46 | 0.85 | 15 | empty |
| 3 | 74 | 0.44 | 0.81 | 17 | empty |
| 4 | 90 | 0.39 | 0.76 | 17 | empty |
| 5 | 55 | 0.35 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2528 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 6HGF · Crystal structure of Alpha1-antichymotrypsin variant NewBG-II: a new binding globulin in… · 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 0.94
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 6HGF · PDBe 6HGF · UniProt P01011
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