MolNFT v1 · #144068 · protein
Crystal structure of ps I-cgsb
6BIA · Sulfatase: “Crystal structure of ps I-cgsb”. X-ray diffraction, 1 ligand (CA), 14 pockets (best druggability 0.80). MolNFT v1 #144068 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6BIA
- Type
- protein
- Length
- 1,354 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfatase
- UniProt
- A0A063KPH1
- Ligands
- CA
- Pockets
- 14 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sulfatase | protein | 451 | 35% helix, 16% strand | A0A063KPH1 |
| B | Sulfatase | protein | 452 | 35% helix, 16% strand | A0A063KPH1 |
| C | Sulfatase | protein | 451 | 35% helix, 16% strand | A0A063KPH1 |
Ligands and binding sites
- CA · Calcium ion · metal · 3 copies · chains A, B, C
- CIT · Citric acid · additive · 3 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 652 | 0.80 | 0.85 | 72 | empty |
| 2 | 232 | 0.60 | 0.80 | 33 | empty |
| 3 | 159 | 0.60 | 0.83 | 32 | empty |
| 4 | 131 | 0.51 | 0.80 | 23 | empty |
| 5 | 145 | 0.51 | 0.79 | 21 | empty |
Interfaces
3 interfaces between chains.
- B–C · 973 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 956 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 933 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6BIA · Crystal structure of Ps i-CgsB · the same entry in another collection · chain A against A, TM-score 1.00
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 A0A063KPH1
- Elsewhere: RCSB PDB 6BIA · PDBe 6BIA · UniProt A0A063KPH1
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