MolNFT v1 · #12213 · protein
The papase HAL2P complexed with calcium and magnesium ions and reaction substrate: pap
1KA1 · Halotolerance protein HAL2: “The papase HAL2P complexed with calcium and magnesium ions and reaction substrate: pap”. X-ray diffraction, 3 ligands (A3P, CA, MG), 3 pockets (best druggability 0.68). MolNFT v1 #12213 on GenesisL1: 3D…
- PDB
- 1KA1
- Type
- protein
- Length
- 354 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Halotolerance protein HAL2
- EC
- 3.1.3.7
- UniProt
- P32179
- Ligands
- A3P, CA, MG
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Halotolerance protein HAL2 (EC 3.1.3.7) | protein | 354 | 38% helix, 20% strand | P32179 |
Ligands and binding sites
- A3P · Adenosine-3'-5'-diphosphate · ligand · chains A
- CA · Calcium ion · metal · chains A
- MG · Magnesium ion · metal · chains A
- BME · Beta-mercaptoethanol · additive · chains A
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 | 283 | 0.68 | 0.84 | 39 | MG, A3P |
| 2 | 59 | 0.35 | 0.77 | 16 | empty |
| 3 | 55 | 0.28 | 0.75 | 15 | empty |
Modifications
Observed in the structure: 1 covalent (additive adduct).
Compared structures
- 1KA1 · The PAPase Hal2p complexed with calcium and magnesium ions and reaction substrate: PAP · the same entry in another collection · chain A against A, TM-score 1.00
- P32179 · AlphaFold monomer V2.0 prediction for 3'(2'),5'-bisphosphate nucleotidase (P32179) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P32179
- Elsewhere: RCSB PDB 1KA1 · PDBe 1KA1 · UniProt P32179
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