MolNFT v1 · #61993 · protein
H. influenzae beta-carbonic anhydrase, variant Y181F with 100 mm bicarbonate
3E2A · Carbonic anhydrase 2: “H. influenzae beta-carbonic anhydrase, variant Y181F with 100 mm bicarbonate”. X-ray diffraction, 3 ligands (BCT, ZN, SO4), 20 pockets (best druggability 0.76). MolNFT v1 #61993 on GenesisL1: 3D structure…
- PDB
- 3E2A
- Type
- protein
- Length
- 1,236 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 2
- EC
- 4.2.1.1
- UniProt
- P45148
- Ligands
- BCT, ZN, SO4
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 6 distinct chains · 51% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 209 | 51% helix, 18% strand | P45148 |
| B | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 207 | 49% helix, 15% strand | P45148 |
| C | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 205 | 52% helix, 15% strand | P45148 |
| D | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 204 | 50% helix, 18% strand | P45148 |
| E | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 207 | 51% helix, 16% strand | P45148 |
| F | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 204 | 52% helix, 17% strand | P45148 |
Ligands and binding sites
- BCT · Bicarbonate ion · ligand · chains D, F
- ZN · Zinc ion · metal · 6 copies · chains A, B, C, D, E, F
- SO4 · Sulfate ion · ion · 12 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 430 | 0.76 | 0.85 | 65 | SO4 |
| 2 | 351 | 0.76 | 0.87 | 46 | SO4 |
| 3 | 241 | 0.73 | 0.88 | 32 | empty |
| 4 | 55 | 0.70 | 0.97 | 31 | empty |
| 5 | 219 | 0.52 | 0.77 | 24 | empty |
Interfaces
8 interfaces between chains.
- D–F · 3072 Ų buried · 30 hydrogen bonds · protein-protein
- C–E · 2920 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 965 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 946 Ų buried · 14 hydrogen bonds · protein-protein
- E–F · 938 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3E2A · H. influenzae beta-carbonic anhydrase, variant Y181F with 100 mM bicarbonate · the same entry in another collection · chain F against F, TM-score 1.00
- P45148 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P45148) · a predicted model of the same protein · chain E against A, TM-score 0.98
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 P45148
- Elsewhere: RCSB PDB 3E2A · PDBe 3E2A · UniProt P45148
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