MolNFT v1 · #74283 · protein
Crystal structure of putative 2,3-dihydroxybenzoate-specific isochorismate synthase, dhbc from bacillus anthracis.
3OS6 · Isochorismate synthase dhbc: “Crystal structure of putative 2,3-dihydroxybenzoate-specific isochorismate synthase, dhbc from bacillus…”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.71). MolNFT v1 #74283 on…
- PDB
- 3OS6
- Type
- protein
- Length
- 1,495 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isochorismate synthase dhbc
- EC
- 5.4.4.2
- UniProt
- Q81QQ0
- Ligands
- SO4
- Pockets
- 20 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Isochorismate synthase dhbc (EC 5.4.4.2) | protein | 373 | 32% helix, 34% strand | Q81QQ0 |
| B | Isochorismate synthase dhbc (EC 5.4.4.2) | protein | 374 | 32% helix, 34% strand | Q81QQ0 |
| C | Isochorismate synthase dhbc (EC 5.4.4.2) | protein | 375 | 32% helix, 34% strand | Q81QQ0 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 28 copies · chains A, B, C, D
- GOL · Glycerol · additive · 6 copies · chains A, B, C, D
- 15P · Polyethylene glycol (N=34) · additive · 2 copies · chains A, 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 186 | 0.71 | 0.89 | 40 | SO4 |
| 2 | 215 | 0.70 | 0.87 | 44 | SO4 |
| 3 | 215 | 0.70 | 0.87 | 40 | SO4 |
| 4 | 217 | 0.69 | 0.86 | 39 | SO4 |
| 5 | 577 | 0.68 | 0.77 | 61 | empty |
Interfaces
3 interfaces between chains.
- A–B · 988 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 956 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 465 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 28 modified (engineered).
Compared structures
- 3OS6 · Crystal structure of putative 2,3-dihydroxybenzoate-specific isochorismate synthase, DhbC… · 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 Q81QQ0
- Elsewhere: RCSB PDB 3OS6 · PDBe 3OS6 · UniProt Q81QQ0
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