MolNFT v1 · #30662 · protein
Crystal structure of M. tuberculosis beta carbonic anhydrase, RV3588C, tetrameric form
2A5V · Carbonic anhydrase (carbonate dehydratase) (carbonic…: “Crystal structure of M. tuberculosis beta carbonic anhydrase, RV3588C, tetrameric form”. X-ray diffraction, 2 ligands (ZN, SCN), 8 pockets (best druggability 0.73). MolNFT v1…
- PDB
- 2A5V
- Type
- protein
- Length
- 830 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)
- EC
- 4.2.1.1
- UniProt
- O53573
- Ligands
- ZN, SCN
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) (EC 4.2.1.1) | protein | 210 | 46% helix, 16% strand | O53573 |
| B | Carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) (EC 4.2.1.1) | protein | 210 | 46% helix, 16% strand | O53573 |
| C | Carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) (EC 4.2.1.1) | protein | 201 | 49% helix, 16% strand | O53573 |
| D | Carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) (EC 4.2.1.1) | protein | 209 | 47% helix, 16% strand | O53573 |
Ligands and binding sites
- ZN · Zinc ion · metal · 11 copies · chains A, B, C, D
- SCN · Thiocyanate ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 100 | 0.73 | 0.95 | 32 | empty |
| 2 | 101 | 0.59 | 0.87 | 27 | empty |
| 3 | 72 | 0.57 | 0.89 | 19 | empty |
| 4 | 105 | 0.53 | 0.83 | 28 | empty |
| 5 | 205 | 0.50 | 0.76 | 38 | SCN |
Interfaces
6 interfaces between chains.
- A–B · 2380 Ų buried · 41 hydrogen bonds · protein-protein
- C–D · 2368 Ų buried · 32 hydrogen bonds · protein-protein
- B–C · 958 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 953 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 139 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 2A5V · Crystal structure of M. tuberculosis beta carbonic anhydrase, Rv3588c, tetrameric form · 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 O53573
- Elsewhere: RCSB PDB 2A5V · PDBe 2A5V · UniProt O53573
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