Research workbench
Crystal structure of arabidopsis thaliana hct in complex with P- coumaroylshikimate
Analyse Crystal structure of arabidopsis thaliana hct in complex with P… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5KJU
- Type
- protein
- Length
- 431 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Shikimate O-hydroxycinnamoyltransferase
- EC
- 2.3.1.133
- UniProt
- Q9FI78
- Ligands
- 6TO
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Shikimate O-hydroxycinnamoyltransferase (EC 2.3.1.133) | protein | 431 | 29% helix, 23% strand | Q9FI78 |
Ligands and binding sites
- 6TO · (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 598 | 0.79 | 0.84 | 70 | 6TO |
| 2 | 129 | 0.47 | 0.78 | 26 | empty |
| 3 | 54 | 0.38 | 0.80 | 13 | empty |
| 4 | 107 | 0.37 | 0.75 | 20 | empty |
| 5 | 63 | 0.35 | 0.77 | 17 | empty |
Compared structures
- 5KJU · Crystal structure of Arabidopsis thaliana HCT in complex with p-coumaroylshikimate · the same entry in another collection · chain A against A, TM-score 1.00
- Q9FI78 · AlphaFold monomer V2.0 prediction for shikimate O-hydroxycinnamoyltransferase (Q9FI78) · a predicted model of the same protein · chain A 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 Q9FI78
- Elsewhere: RCSB PDB 5KJU · PDBe 5KJU · UniProt Q9FI78
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