MolNFT v1 · #175370 · protein
Crystal structure of the B-carbonic anhydrase cafa of the fungal pathogen aspergillus fumigatus
7COJ: “Crystal structure of the B-carbonic anhydrase cafa of the fungal pathogen aspergillus fumigatus”. X-ray diffraction, 2 ligands (AZM, ZN), 15 pockets (best druggability 0.86). MolNFT v1 #175370 on GenesisL1: 3D structure, binding…
- PDB
- 7COJ
- Type
- protein
- Length
- 840 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase
- EC
- 4.2.1.1
- UniProt
- Q4WQ18
- Ligands
- AZM, ZN
- Pockets
- 15 · best druggability 0.86
Structure
x-ray diffraction · 3 distinct chains · 54% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Carbonic anhydrase (EC 4.2.1.1) | protein | 211 | 54% helix, 14% strand | Q4WQ18 |
| B | Carbonic anhydrase (EC 4.2.1.1) | protein | 209 | 54% helix, 14% strand | Q4WQ18 |
| D | Carbonic anhydrase (EC 4.2.1.1) | protein | 209 | 54% helix, 14% strand | Q4WQ18 |
Ligands and binding sites
- AZM · 5-acetamido-1,3,4-thiadiazole-2-sulfonamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 820 | 0.86 | 0.88 | 86 | empty |
| 2 | 416 | 0.76 | 0.85 | 49 | empty |
| 3 | 200 | 0.69 | 0.87 | 30 | empty |
| 4 | 185 | 0.66 | 0.86 | 28 | empty |
| 5 | 247 | 0.52 | 0.76 | 26 | empty |
Interfaces
6 interfaces between chains.
- C–D · 3011 Ų buried · 32 hydrogen bonds · protein-protein
- A–B · 3010 Ų buried · 33 hydrogen bonds · protein-protein
- A–C · 1215 Ų buried · 21 hydrogen bonds · protein-protein
- B–D · 1199 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 152 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7COJ · Crystal structure of the b-carbonic anhydrase CafA of the fungal pathogen Aspergillus… · 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 Q4WQ18
- Elsewhere: RCSB PDB 7COJ · PDBe 7COJ · UniProt Q4WQ18
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