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Crystal structure of 3-carboxy-CIS,CIS-muconate lactonizing enzyme from pseudomonas putida
Analyse Crystal structure of 3-carboxy-CIS,CIS-muconate lactonizing enzyme from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1RE5
- Type
- protein
- Length
- 1,767 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-carboxy-CIS,CIS-muconate cycloisomerase
- UniProt
- Q88N37
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-carboxy-CIS,CIS-muconate cycloisomerase | protein | 438 | 70% helix, 5% strand | Q88N37 |
| B | 3-carboxy-CIS,CIS-muconate cycloisomerase | protein | 441 | 70% helix, 5% strand | Q88N37 |
| C | 3-carboxy-CIS,CIS-muconate cycloisomerase | protein | 440 | 70% helix, 5% strand | Q88N37 |
| D | 3-carboxy-CIS,CIS-muconate cycloisomerase | protein | 448 | 69% helix, 4% strand | Q88N37 |
Ligands and binding sites
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · 2 copies · chains A, B, C, D
- CIT · Citric acid · additive · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 164 | 0.81 | 0.96 | 39 | DTT |
| 2 | 131 | 0.81 | 0.98 | 28 | empty |
| 3 | 171 | 0.81 | 0.96 | 38 | DTT |
| 4 | 96 | 0.78 | 0.99 | 21 | empty |
| 5 | 102 | 0.78 | 0.98 | 21 | empty |
Interfaces
6 interfaces between chains.
- C–D · 3898 Ų buried · 74 hydrogen bonds · protein-protein
- A–B · 3893 Ų buried · 78 hydrogen bonds · protein-protein
- A–D · 2198 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 2157 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 1414 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 1RE5 · Crystal structure of 3-carboxy-cis,cis-muconate lactonizing enzyme from Pseudomonas putida · 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 Q88N37
- Elsewhere: RCSB PDB 1RE5 · PDBe 1RE5 · UniProt Q88N37
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