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Crystal structure of type II dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro
Analyse Crystal structure of type II dehydroquintae dehydratase from streptomyces… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1V1J
- Type
- protein
- Length
- 1,800 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate dehydratase
- EC
- 4.2.1.10
- UniProt
- P15474
- Ligands
- FA3
- Pockets
- 20 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J, K, L | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 150 | 48% helix, 16% strand | P15474 |
Ligands and binding sites
- FA3 · 2-anhydro-3-fluoro-quinic acid · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 4 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 66 | 0.72 | 0.98 | 22 | FA3 |
| 2 | 61 | 0.71 | 0.98 | 21 | FA3 |
| 3 | 64 | 0.70 | 0.96 | 20 | FA3 |
| 4 | 59 | 0.70 | 0.97 | 20 | FA3 |
| 5 | 53 | 0.69 | 0.98 | 19 | FA3 |
Interfaces
18 interfaces between chains.
- I–K · 856 Ų buried · 22 hydrogen bonds · protein-protein
- F–H · 854 Ų buried · 22 hydrogen bonds · protein-protein
- C–J · 849 Ų buried · 22 hydrogen bonds · protein-protein
- B–G · 848 Ų buried · 23 hydrogen bonds · protein-protein
- E–L · 846 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 1V1J · Crystal structure of type II Dehydroquintae Dehydratase from Streptomyces coelicolor in… · the same entry in another collection · chain L against L, 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 P15474
- Elsewhere: RCSB PDB 1V1J · PDBe 1V1J · UniProt P15474
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