MolNFT v1 · #66984 · protein
Crystal structure of muconate cycloisomerase from jannaschia sp.
3I6T: “Crystal structure of muconate cycloisomerase from jannaschia sp.”. X-ray diffraction, 2 ligands (K, MG), 13 pockets (best druggability 0.82). MolNFT v1 #66984 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3I6T
- Type
- protein
- Length
- 1,425 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Muconate cycloisomerase
- UniProt
- Q28SI7
- Ligands
- K, MG
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Muconate cycloisomerase | protein | 356 | 41% helix, 21% strand | Q28SI7 |
| B | Muconate cycloisomerase | protein | 364 | 40% helix, 21% strand | Q28SI7 |
| C | Muconate cycloisomerase | protein | 352 | 41% helix, 21% strand | Q28SI7 |
| D | Muconate cycloisomerase | protein | 353 | 41% helix, 21% strand | Q28SI7 |
Ligands and binding sites
- K · Potassium ion · metal · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1015 | 0.82 | 0.83 | 61 | empty |
| 2 | 67 | 0.68 | 0.95 | 17 | empty |
| 3 | 123 | 0.67 | 0.90 | 25 | empty |
| 4 | 109 | 0.66 | 0.90 | 24 | empty |
| 5 | 402 | 0.57 | 0.74 | 45 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1205 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 982 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 335 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3I6T · Crystal structure of muconate cycloisomerase from Jannaschia sp. · 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 Q28SI7
- Elsewhere: RCSB PDB 3I6T · PDBe 3I6T · UniProt Q28SI7
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