MolNFT v1 · #101853 · protein
2.75 ångström crystal structure of putative lipoprotein from bacillus anthracis.
4O4A · Lipoprotein, putative: “2.75 ångström crystal structure of putative lipoprotein from bacillus anthracis.”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.64). MolNFT v1 #101853 on GenesisL1: 3D structure, binding…
- PDB
- 4O4A
- Type
- protein
- Length
- 578 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lipoprotein, putative
- UniProt
- Q81QM6
- Ligands
- SO4
- Pockets
- 7 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 19% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Lipoprotein, putative | protein | 143 | 19% helix, 37% strand | Q81QM6 |
| B | Lipoprotein, putative | protein | 147 | 18% helix, 37% strand | Q81QM6 |
| D | Lipoprotein, putative | protein | 145 | 19% helix, 37% strand | Q81QM6 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains A, B, C, D
- P6G · Hexaethylene glycol · additive · chains C, D
- PEG · Di(hydroxyethyl)ether · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 586 | 0.64 | 0.75 | 60 | empty |
| 2 | 244 | 0.53 | 0.76 | 46 | empty |
| 3 | 100 | 0.47 | 0.80 | 23 | empty |
| 4 | 156 | 0.45 | 0.76 | 26 | empty |
| 5 | 134 | 0.41 | 0.74 | 26 | empty |
Interfaces
5 interfaces between chains.
- C–D · 639 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 513 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 383 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 339 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 278 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 16 modified, 4 disulfide (engineered, disulfide).
Compared structures
- 4O4A · 2.75 Angstrom Crystal Structure of Putative Lipoprotein from Bacillus anthracis. · 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 Q81QM6
- Elsewhere: RCSB PDB 4O4A · PDBe 4O4A · UniProt Q81QM6
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