Research workbench
Crystal structure of 4-oxalocrotonate tautomerase inactivated by brhpd
Analyse Crystal structure of 4-oxalocrotonate tautomerase inactivated by brhpd in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5TIG
- Type
- protein
- Length
- 1,772 residues
- Chains
- 30
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-hydroxymuconate tautomerase
- EC
- 5.3.2.6
- UniProt
- Q01468
- Ligands
- 7DH
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 5 distinct chains · 44% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 62 | 45% helix, 31% strand | Q01468 |
| B, L, P | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 58 | 43% helix, 33% strand | Q01468 |
| C, N, O, Q, R, W, X, Y, Z, b, c, d | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 59 | 42% helix, 32% strand | Q01468 |
| D, E, F, G, H, I, J, K, M, S | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 60 | 47% helix, 32% strand | Q01468 |
| T, U, V, a | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 57 | 44% helix, 33% strand | Q01468 |
Ligands and binding sites
- 7DH · (3E)-5-hydroxy-2-oxopent-3-enoic acid · ligand · 9 copies · chains A, B, D, E, C, F, G, H, J, I, K, L, O, P, R, M, Q
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 | 1090 | 0.78 | 0.80 | 105 | empty |
| 2 | 138 | 0.77 | 0.95 | 30 | empty |
| 3 | 145 | 0.76 | 0.94 | 30 | empty |
| 4 | 122 | 0.74 | 0.94 | 29 | empty |
| 5 | 585 | 0.73 | 0.81 | 54 | empty |
Interfaces
74 interfaces between chains.
- K–L · 936 Ų buried · 12 hydrogen bonds · protein-protein
- c–d · 930 Ų buried · 14 hydrogen bonds · protein-protein
- O–P · 928 Ų buried · 11 hydrogen bonds · protein-protein
- U–V · 928 Ų buried · 10 hydrogen bonds · protein-protein
- G–H · 923 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 covalent (covalent ligand).
Compared structures
- 5TIG · CRYSTAL STRUCTURE OF 4-OXALOCROTONATE TAUTOMERASE INACTIVATED BY BrHPD · the same entry in another collection · chain K against K, 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 5TIG · PDBe 5TIG · UniProt Q01468
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