Research workbench
Crystal structure of pvhct in complex with CoA and P-coumaroyl- shikimate
Analyse Crystal structure of pvhct in complex with CoA and P-coumaroyl- shikimate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5FAL
- Type
- protein
- Length
- 435 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydroxycinnamoyl-CoA SHIKIMATE/QUINATE hydroxycinnamoyltransferase 2
- UniProt
- R9RYW2
- Ligands
- COA, SKT
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hydroxycinnamoyl-CoA SHIKIMATE/QUINATE hydroxycinnamoyltransferase 2 | protein | 435 | 29% helix, 24% strand | R9RYW2 |
Ligands and binding sites
- COA · Coenzyme A · ligand · chains A
- SKT · (3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid · ligand · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 647 | 0.82 | 0.86 | 71 | COA, SKT |
| 2 | 152 | 0.51 | 0.79 | 25 | empty |
| 3 | 55 | 0.40 | 0.81 | 12 | empty |
| 4 | 122 | 0.38 | 0.74 | 17 | empty |
| 5 | 93 | 0.38 | 0.76 | 18 | empty |
Compared structures
- 5FAL · Crystal structure of PvHCT in complex with CoA and p-coumaroyl-shikimate · 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 R9RYW2
- Elsewhere: RCSB PDB 5FAL · PDBe 5FAL · UniProt R9RYW2
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