MolNFT v1 · #58363 · protein
The unique structure of wild type carbonic anhydrase alpha-CA1 from chlamydomonas reinhardtii
3B1B · Carbonic anhydrase 1: “The unique structure of wild type carbonic anhydrase alpha-CA1 from chlamydomonas reinhardtii”. X-ray diffraction, 3 ligands (NAG, ZN, SO4), 6 pockets (best druggability 0.83). MolNFT v1 #58363 on GenesisL1…
- PDB
- 3B1B
- Type
- protein
- Length
- 622 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 1
- EC
- 4.2.1.1
- UniProt
- P20507
- Ligands
- NAG, ZN, SO4
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 12% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 310 | 12% helix, 34% strand | P20507 |
| B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 312 | 13% helix, 36% strand | P20507 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 178 | 0.83 | 0.97 | 38 | empty |
| 2 | 277 | 0.55 | 0.76 | 43 | empty |
| 3 | 227 | 0.52 | 0.76 | 37 | empty |
| 4 | 128 | 0.36 | 0.72 | 26 | empty |
| 5 | 63 | 0.34 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1541 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 5 glycan (disulfide, N-glycosylation).
Compared structures
- 3B1B · The unique structure of wild type carbonic anhydrase alpha-CA1 from Chlamydomonas… · the same entry in another collection · chain A against A, TM-score 1.00
- P20507 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 1 (P20507) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P20507
- Elsewhere: RCSB PDB 3B1B · PDBe 3B1B · UniProt P20507
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