Research workbench
Assessment of a large enzyme-drug complex by proton-detected solid- state NMR without deuteration
Analyse Assessment of a large enzyme-drug complex by proton-detected solid- state NMR… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6QEB
- Type
- protein
- Length
- 260 residues
- Chains
- 1
- Method
- solid-state nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 2
- EC
- 4.2.1.1
- UniProt
- P00918
- Ligands
- AZM, ZN
- Pockets
- 4 · best druggability 0.86
Structure
solid-state nmr · 1 distinct chain · 11% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 260 | 11% helix, 23% strand | P00918 |
Ligands and binding sites
- AZM · 5-acetamido-1,3,4-thiadiazole-2-sulfonamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 825 | 0.86 | 0.89 | 102 | empty |
| 2 | 271 | 0.60 | 0.79 | 33 | empty |
| 3 | 153 | 0.59 | 0.83 | 22 | empty |
| 4 | 103 | 0.35 | 0.73 | 16 | empty |
Compared structures
- 6QEB · Assessment of a large enzyme-drug complex by proton-detected solid-state NMR without… · 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 0.71
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 6QEB · PDBe 6QEB · UniProt P00918
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