MolNFT v1 · #88043 · protein
Crystal structure of mycobacterium tuberculosis type 2 dehydroquinase in complex with (1R,4R,5R)-1,4,5-trihydroxy-3-((1R)-1-hydroxy-2- PHENYL)ETHYLCYCLOHEX-2-en-1-carboxylic acid
4CIY · 3-dehydroquinate dehydratase: “Crystal structure of mycobacterium tuberculosis type 2 dehydroquinase in complex with…”. X-ray diffraction, 4 ligands (NDY, NA, SO4), 1 pocket (best druggability 0.47). MolNFT v1 #88043 on GenesisL1…
- PDB
- 4CIY
- 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
- NDY, NA, SO4, CL
- Pockets
- 1 · best druggability 0.47
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 136 | 46% helix, 20% strand | P0A4Z6 |
Ligands and binding sites
- NDY · (1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid · ligand · chains A
- NA · Sodium ion · metal · 3 copies · chains A
- SO4 · Sulfate ion · ion · chains A
- CL · Chloride ion · ion · 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 | 78 | 0.47 | 0.82 | 20 | NDY |
Compared structures
- 4CIY · Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex 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 4CIY · PDBe 4CIY · UniProt P0A4Z6
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