MolNFT v1 · #67510 · protein
2.01 ångström resolution crystal structure of a hit family protein from bacillus anthracis str. 'ames ancestor'
3IMI: “2.01 ångström resolution crystal structure of a hit family protein from bacillus anthracis str. 'ames…”. X-ray diffraction, 2 ligands (ZN, SO4), 6 pockets (best druggability 0.76). MolNFT v1 #67510 on GenesisL1: 3D structure…
- PDB
- 3IMI
- Type
- protein
- Length
- 569 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hit family protein
- UniProt
- Q81U41
- Ligands
- ZN, SO4
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Hit family protein | protein | 143 | 37% helix, 23% strand | Q81U41 |
| B | Hit family protein | protein | 142 | 34% helix, 23% strand | Q81U41 |
| C | Hit family protein | protein | 141 | 34% helix, 23% strand | Q81U41 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 556 | 0.76 | 0.82 | 77 | SO4 |
| 2 | 88 | 0.46 | 0.81 | 15 | empty |
| 3 | 160 | 0.44 | 0.75 | 34 | SO4 |
| 4 | 119 | 0.42 | 0.76 | 31 | SO4 |
| 5 | 143 | 0.41 | 0.74 | 18 | empty |
Interfaces
6 interfaces between chains.
- C–D · 3238 Ų buried · 33 hydrogen bonds · protein-protein
- A–B · 3230 Ų buried · 37 hydrogen bonds · protein-protein
- A–D · 376 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 271 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 168 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (engineered).
Compared structures
- 3IMI · 2.01 Angstrom resolution crystal structure of a HIT family protein from Bacillus… · 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 Q81U41
- Elsewhere: RCSB PDB 3IMI · PDBe 3IMI · UniProt Q81U41
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