MolNFT v1 · #66666 · protein
Crystal structure of DCOH1THR51SER
3HXA · Pterin-4-alpha-carbinolamine dehydratase: “Crystal structure of DCOH1THR51SER”. X-ray diffraction, 1 ligand (SO4), 8 pockets (best druggability 0.43). MolNFT v1 #66666 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HXA
- Type
- protein
- Length
- 796 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pterin-4-alpha-carbinolamine dehydratase
- EC
- 4.2.1.96
- UniProt
- P61459
- Ligands
- SO4
- Pockets
- 8 · best druggability 0.43
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pterin-4-alpha-carbinolamine dehydratase (EC 4.2.1.96) | protein | 100 | 45% helix, 21% strand | P61459 |
| B, G | Pterin-4-alpha-carbinolamine dehydratase (EC 4.2.1.96) | protein | 99 | 43% helix, 21% strand | P61459 |
| C | Pterin-4-alpha-carbinolamine dehydratase (EC 4.2.1.96) | protein | 98 | 44% helix, 21% strand | P61459 |
| D, E, F, H | Pterin-4-alpha-carbinolamine dehydratase (EC 4.2.1.96) | protein | 100 | 48% helix, 21% strand | P61459 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D, E, F, G, H
- GOL · Glycerol · additive · 8 copies · chains A, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 166 | 0.43 | 0.75 | 30 | empty |
| 2 | 101 | 0.42 | 0.78 | 16 | empty |
| 3 | 125 | 0.40 | 0.75 | 19 | empty |
| 4 | 79 | 0.35 | 0.76 | 16 | SO4 |
| 5 | 75 | 0.33 | 0.75 | 15 | SO4 |
Interfaces
14 interfaces between chains.
- A–B · 720 Ų buried · 8 hydrogen bonds · protein-protein
- G–H · 719 Ų buried · 8 hydrogen bonds · protein-protein
- E–F · 714 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 711 Ų buried · 8 hydrogen bonds · protein-protein
- F–H · 545 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
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 P61459
- Elsewhere: RCSB PDB 3HXA · PDBe 3HXA · UniProt P61459
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