MolNFT v1 · #99838 · protein
2.0 ångström resolution crystal structure of putative carbonic anhydrase from clostridium difficile.
4MFG · Putative acyltransferase: “2.0 ångström resolution crystal structure of putative carbonic anhydrase from clostridium difficile.”. X-ray diffraction, 2 ligands (NI, MG), 3 pockets (best druggability 0.78). MolNFT v1 #99838 on…
- PDB
- 4MFG
- Type
- protein
- Length
- 672 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative acyltransferase
- UniProt
- Q183I2
- Ligands
- NI, MG
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 17% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Putative acyltransferase | protein | 168 | 17% helix, 37% strand | Q183I2 |
Ligands and binding sites
- NI · Nickel (II) ion · metal · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 785 | 0.78 | 0.82 | 90 | NI |
| 2 | 485 | 0.72 | 0.81 | 39 | NI |
| 3 | 101 | 0.32 | 0.72 | 18 | empty |
Interfaces
5 interfaces between chains.
- A–B · 768 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 765 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 752 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 331 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 195 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4MFG · 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase from Clostridium… · the same entry in another collection · 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 Q183I2
- Elsewhere: RCSB PDB 4MFG · PDBe 4MFG · UniProt Q183I2
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