MolNFT v1 · #8203 · protein
Crystal structure of type II dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid
1GU1 · 3-dehydroquinate dehydratase: “Crystal structure of type II dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic…”. X-ray diffraction, 1 ligand (FA1), 20 pockets (best druggability 0.74). MolNFT v1 #8203 on…
- PDB
- 1GU1
- Type
- protein
- Length
- 1,788 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
- FA1
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 15% 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 | 149 | 46% helix, 15% strand | P15474 |
Ligands and binding sites
- FA1 · 2,3 -anhydro-quinic acid · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- GOL · Glycerol · additive · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- TLA · L(+)-tartaric acid · additive · 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, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 127 | 0.74 | 0.94 | 25 | FA1, GOL, TLA |
| 2 | 136 | 0.74 | 0.93 | 26 | FA1, GOL, TLA |
| 3 | 139 | 0.74 | 0.93 | 25 | FA1, GOL, TLA |
| 4 | 132 | 0.73 | 0.93 | 29 | FA1, GOL, TLA |
| 5 | 128 | 0.73 | 0.93 | 25 | FA1, GOL, TLA |
Interfaces
18 interfaces between chains.
- F–H · 820 Ų buried · 26 hydrogen bonds · protein-protein
- B–G · 819 Ų buried · 26 hydrogen bonds · protein-protein
- I–K · 817 Ų buried · 28 hydrogen bonds · protein-protein
- C–J · 816 Ų buried · 28 hydrogen bonds · protein-protein
- E–L · 816 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 1GU1 · Crystal structure of type II dehydroquinase from Streptomyces coelicolor complexed with… · 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 1GU1 · PDBe 1GU1 · UniProt P15474
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.