MolNFT v1 · #3411 · protein
The complex between human carbonic anhydrase II and the aromatic inhibitor 1,2,4-triazole
1CRA: “The complex between human carbonic anhydrase II and the aromatic inhibitor 1,2,4-triazole”. X-ray diffraction, 4 ligands (ACE, TRI, ZN), 2 pockets (best druggability 0.55). MolNFT v1 #3411 on GenesisL1: 3D structure, binding sites…
- PDB
- 1CRA
- Type
- protein
- Length
- 259 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase II
- EC
- 4.2.1.1
- UniProt
- P00918
- Ligands
- ACE, TRI, ZN, HG
- Pockets
- 2 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase II (EC 4.2.1.1) | protein | 259 | 16% helix, 31% strand | P00918 |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains A
- TRI · 1,2,4-triazole · ligand · chains A
- ZN · Zinc ion · metal · chains A
- HG · Mercury (II) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.55 | 0.82 | 26 | TRI |
| 2 | 51 | 0.28 | 0.75 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 1CRA · The complex between human carbonic anhydrase II and the aromatic inhibitor 1,2,4-triazole · the same entry in another collection · chain A against A, TM-score 1.00
- P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · 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 P00918
- Elsewhere: RCSB PDB 1CRA · PDBe 1CRA · UniProt P00918
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