MolNFT v1 · #104132 · protein
Structure and mechanism of a DEHYDRATASE/DECARBOXYLASE enzyme couple involved in polyketide beta-branching
4Q1G · Polyketide biosynthesis enoyl-CoA isomerase pksi: “Structure and mechanism of a DEHYDRATASE/DECARBOXYLASE enzyme couple involved in polyketide beta-branching”. X-ray diffraction, 5 pockets (best druggability 0.77). MolNFT v1 #104132…
- PDB
- 4Q1G
- Type
- protein
- Length
- 717 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyketide biosynthesis enoyl-CoA isomerase pksi
- EC
- 4.-.-.-
- UniProt
- P40802
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 50% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polyketide biosynthesis enoyl-CoA isomerase pksi (EC 4.-.-.-) | protein | 244 | 51% helix, 18% strand | P40802 |
| B | Polyketide biosynthesis enoyl-CoA isomerase pksi (EC 4.-.-.-) | protein | 247 | 50% helix, 18% strand | P40802 |
| C | Polyketide biosynthesis enoyl-CoA isomerase pksi (EC 4.-.-.-) | protein | 226 | 50% helix, 20% strand | P40802 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, C, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1011 | 0.77 | 0.79 | 69 | EDO |
| 2 | 288 | 0.71 | 0.85 | 41 | EDO |
| 3 | 370 | 0.67 | 0.80 | 38 | empty |
| 4 | 405 | 0.65 | 0.78 | 47 | empty |
| 5 | 385 | 0.57 | 0.75 | 61 | EDO |
Interfaces
3 interfaces between chains.
- A–C · 4464 Ų buried · 68 hydrogen bonds · protein-protein
- A–B · 1126 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 1055 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4Q1G · Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in… · the same entry in another collection · chain A against A, TM-score 1.00
- P40802 · AlphaFold monomer V2.0 prediction for putative polyketide biosynthesis enoyl-CoA… · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P40802
- Elsewhere: RCSB PDB 4Q1G · PDBe 4Q1G · UniProt P40802
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