MolNFT v1 · #111051 · protein
Crystal structure of RV1284 in the presence of polycarpine at mildly acidic pH
4YF4 · Beta-carbonic anhydrase 1: “Crystal structure of RV1284 in the presence of polycarpine at mildly acidic pH”. X-ray diffraction, 3 ligands (ZN, MG, CL), 3 pockets (best druggability 0.64). MolNFT v1 #111051 on GenesisL1: 3D…
- PDB
- 4YF4
- Type
- protein
- Length
- 652 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-carbonic anhydrase 1
- EC
- 4.2.1.1
- UniProt
- P9WPJ6
- Ligands
- ZN, MG, CL
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Beta-carbonic anhydrase 1 (EC 4.2.1.1) | protein | 163 | 37% helix, 18% strand | P9WPJ6 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 497 | 0.64 | 0.76 | 56 | empty |
| 2 | 87 | 0.34 | 0.74 | 14 | empty |
| 3 | 87 | 0.33 | 0.74 | 15 | empty |
Interfaces
5 interfaces between chains.
- C–D · 3880 Ų buried · 57 hydrogen bonds · protein-protein
- A–B · 3872 Ų buried · 63 hydrogen bonds · protein-protein
- B–C · 274 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 45 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 16 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4YF4 · Crystal structure of Rv1284 in the presence of polycarpine at mildly acidic pH · the same entry in another collection · chain B against B, TM-score 1.00
- P9WPJ6 · AlphaFold monomer V2.0 prediction for beta-carbonic anhydrase 1 (P9WPJ6) · 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 P9WPJ6
- Elsewhere: RCSB PDB 4YF4 · PDBe 4YF4 · UniProt P9WPJ6
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.