MolNFT v1 · #63374 · protein
Crystal structure of soluble domain of CA4 in complex with small molecule.
3F7U · Carbonic anhydrase 4: “Crystal structure of soluble domain of CA4 in complex with small molecule.”. X-ray diffraction, 2 ligands (AG4, ZN), 16 pockets (best druggability 0.79). MolNFT v1 #63374 on GenesisL1: 3D structure, binding…
- 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
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