MolNFT v1 · #123537 · protein
Crystal structure for the complex of human carbonic anhydrase IV and 4-aminomethylbenzene sulfonamide
5JNC · Carbonic anhydrase 4: “Crystal structure for the complex of human carbonic anhydrase IV and 4-aminomethylbenzene sulfonamide”. X-ray diffraction, 3 ligands (6LH, ZN, SO4), 20 pockets (best druggability 0.65). MolNFT v1 #123537 on…
- PDB
- 5JNC
- Type
- protein
- Length
- 1,041 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
- 6LH, ZN, SO4
- Pockets
- 20 · best druggability 0.65
Structure
x-ray diffraction · 4 distinct chains · 17% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 4 (EC 4.2.1.1) | protein | 259 | 15% helix, 31% strand | P22748 |
| B | Carbonic anhydrase 4 (EC 4.2.1.1) | protein | 255 | 17% helix, 32% strand | P22748 |
| C | Carbonic anhydrase 4 (EC 4.2.1.1) | protein | 264 | 17% helix, 31% strand | P22748 |
| D | Carbonic anhydrase 4 (EC 4.2.1.1) | protein | 263 | 17% helix, 31% strand | P22748 |
Ligands and binding sites
- 6LH · 4-(aminomethyl)benzene-1-sulfonamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D
- GOL · Glycerol · additive · 5 copies · chains A, B, C
- ACT · Acetate ion · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 500 | 0.65 | 0.77 | 57 | empty |
| 2 | 352 | 0.65 | 0.80 | 46 | empty |
| 3 | 114 | 0.62 | 0.87 | 20 | empty |
| 4 | 229 | 0.59 | 0.80 | 32 | GOL |
| 5 | 180 | 0.56 | 0.80 | 19 | empty |
Interfaces
6 interfaces between chains.
- A–B · 740 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 435 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 434 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 174 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 98 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 5JNC · Crystal structure for the complex of human carbonic anhydrase IV and 4-aminomethylbenzene… · 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 C 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 5JNC · PDBe 5JNC · UniProt P22748
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