MolNFT v1 · #55021 · protein
Structure of mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(BENZO(B)THIOPHEN-5-ylmethoxy)-2- (BENZO(B) thiophen-5-ylmethyl)-1,4,5-trihydroxycyclohex-2- enecarboxylate
2Y76 · 3-dehydroquinate dehydratase: “Structure of mycobacterium tuberculosis type II dehydroquinase complexed with…”. X-ray diffraction, 2 ligands (CB7, SO4), 1 pocket (best druggability 0.38). MolNFT v1 #55021 on GenesisL1: 3D structure…
- PDB
- 2Y76
- Type
- protein
- Length
- 136 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate dehydratase
- EC
- 4.2.1.10
- UniProt
- P0A4Z6
- Ligands
- CB7, SO4
- Pockets
- 1 · best druggability 0.38
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 136 | 46% helix, 18% strand | P0A4Z6 |
Ligands and binding sites
- CB7 · (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 101 | 0.38 | 0.76 | 16 | CB7 |
Compared structures
- 2Y76 · Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with… · 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 P0A4Z6
- Elsewhere: RCSB PDB 2Y76 · PDBe 2Y76 · UniProt P0A4Z6
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