MolNFT v1 · #71800 · protein
Crystal structure of probable enoyl-CoA hydratase from mycobacterium smegmatis
3MOY: “Crystal structure of probable enoyl-CoA hydratase from mycobacterium smegmatis”. X-ray diffraction, 2 ligands (NA, SO4), 3 pockets (best druggability 0.56). MolNFT v1 #71800 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3MOY
- Type
- protein
- Length
- 258 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable enoyl-CoA hydratase
- EC
- 4.2.1.17
- UniProt
- A0R747
- Ligands
- NA, SO4
- Pockets
- 3 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable enoyl-CoA hydratase (EC 4.2.1.17) | protein | 258 | 49% helix, 17% strand | A0R747 |
Ligands and binding sites
- NA · Sodium ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 267 | 0.56 | 0.77 | 33 | empty |
| 2 | 148 | 0.53 | 0.80 | 33 | EDO |
| 3 | 77 | 0.31 | 0.73 | 16 | empty |
Compared structures
- 3MOY · Crystal structure of probable enoyl-CoA hydratase from Mycobacterium smegmatis · 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 A0R747
- Elsewhere: RCSB PDB 3MOY · PDBe 3MOY · UniProt A0R747
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