MolNFT v1 · #102687 · protein
4-oxalocrotonate tautomerase observed as an octodecamer, orthorhombic crystal form
4OTA: “4-oxalocrotonate tautomerase observed as an octodecamer, orthorhombic crystal form”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.78). MolNFT v1 #102687 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4OTA
- Type
- protein
- Length
- 1,082 residues
- Chains
- 18
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-oxalocrotonate tautomerase
- EC
- 5.3.2.-
- UniProt
- Q01468
- Ligands
- SO4
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, J, K, L, O | 4-oxalocrotonate tautomerase (EC 5.3.2.-) | protein | 60 | 47% helix, 32% strand | Q01468 |
| I, N | 4-oxalocrotonate tautomerase (EC 5.3.2.-) | protein | 59 | 42% helix, 32% strand | Q01468 |
| M, P, Q | 4-oxalocrotonate tautomerase (EC 5.3.2.-) | protein | 62 | 40% helix, 31% strand | Q01468 |
| R | 4-oxalocrotonate tautomerase (EC 5.3.2.-) | protein | 58 | 43% helix, 33% strand | Q01468 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 26 copies · chains A, B, C, D, E, F, G, H, I, J, L, K, M, N, Q, O, P, R
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1198 | 0.78 | 0.80 | 129 | SO4 |
| 2 | 1016 | 0.78 | 0.80 | 112 | empty |
| 3 | 88 | 0.71 | 0.95 | 24 | empty |
| 4 | 223 | 0.56 | 0.78 | 26 | SO4 |
| 5 | 118 | 0.52 | 0.81 | 20 | SO4 |
Interfaces
44 interfaces between chains.
- A–B · 925 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 925 Ų buried · 9 hydrogen bonds · protein-protein
- K–L · 925 Ų buried · 11 hydrogen bonds · protein-protein
- E–F · 923 Ų buried · 10 hydrogen bonds · protein-protein
- I–J · 922 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4OTA · 4-oxalocrotonate tautomerase observed as an octodecamer, orthorhombic crystal form · the same entry in another collection · chain I against I, 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 Q01468
- Elsewhere: RCSB PDB 4OTA · PDBe 4OTA · UniProt Q01468
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