Research workbench
Neurospora crassa 3-carboxy-CIS,CIS-mucoante lactonizing enzyme
Analyse Neurospora crassa 3-carboxy-CIS,CIS-mucoante lactonizing enzyme in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1JOF
- Type
- protein
- Length
- 2,920 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxy-CIS,CIS-muconate cyclase
- EC
- 5.5.1.5
- UniProt
- P38677
- Ligands
- PIN, SO4
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 1% helix, 56% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Carboxy-CIS,CIS-muconate cyclase (EC 5.5.1.5) | protein | 365 | 1% helix, 56% strand | P38677 |
Ligands and binding sites
- PIN · Piperazine-N,N'-bis(2-ethanesulfonic acid) · ligand · 2 copies · chains A, B, G, H
- SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D, E, F, G, H
- BME · Beta-mercaptoethanol · additive · 16 copies · chains A, D, E, B, C, H, F, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 544 | 0.81 | 0.87 | 43 | empty |
| 2 | 458 | 0.80 | 0.87 | 44 | empty |
| 3 | 653 | 0.78 | 0.83 | 46 | empty |
| 4 | 663 | 0.78 | 0.83 | 45 | empty |
| 5 | 642 | 0.78 | 0.83 | 42 | empty |
Interfaces
13 interfaces between chains.
- A–B · 914 Ų buried · 5 hydrogen bonds · protein-protein
- E–F · 897 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 893 Ų buried · 3 hydrogen bonds · protein-protein
- G–H · 891 Ų buried · 4 hydrogen bonds · protein-protein
- A–E · 610 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 80 modified, 16 covalent (engineered, additive adduct).
Compared structures
- 1JOF · Neurospora crassa 3-carboxy-cis,cis-mucoante lactonizing enzyme · the same entry in another collection · chain H against H, TM-score 1.00
- P38677 · AlphaFold monomer V2.0 prediction for carboxy-CIS,CIS-muconate cyclase (P38677) · a predicted model of the same protein · chain H 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 P38677
- Elsewhere: RCSB PDB 1JOF · PDBe 1JOF · UniProt P38677
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