Research workbench
Crystal structure of soluble domain of CA4 in complex with small molecule.
Analyse Crystal structure of soluble domain of CA4 in complex with small molecule. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3F7U
- Type
- protein
- Length
- 988 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 4
- EC
- 4.2.1.1
- UniProt
- P22748
- Ligands
- AG4, ZN
- Pockets
- 16 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Carbonic anhydrase 4 (EC 4.2.1.1) | protein | 247 | 15% helix, 32% strand | P22748 |
Ligands and binding sites
- AG4 · N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide · 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
16 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 727 | 0.79 | 0.83 | 87 | empty |
| 2 | 138 | 0.54 | 0.81 | 21 | empty |
| 3 | 141 | 0.52 | 0.80 | 27 | AG4 |
| 4 | 153 | 0.51 | 0.79 | 28 | AG4 |
| 5 | 134 | 0.51 | 0.80 | 26 | AG4 |
Interfaces
6 interfaces between chains.
- A–B · 702 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 430 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 415 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 391 Ų buried · 6 hydrogen bonds · protein-protein
- C–D · 158 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 3F7U · Crystal Structure of soluble domain of CA4 in complex with small molecule. · the same entry in another collection · chain D against D, TM-score 1.00
- P22748 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 4 (P22748) · a predicted model of the same protein · 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 P22748
- Elsewhere: RCSB PDB 3F7U · PDBe 3F7U · UniProt P22748
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.