MolNFT v1 · #115950 · protein
Crystal structure of cour from rhodococcus jostii RHA1 bound to P- coumaroyl-CoA
5CYV · Transcriptional regulator: “Crystal structure of cour from rhodococcus jostii RHA1 bound to P- coumaroyl-CoA”. X-ray diffraction, 3 ligands (WCA, MG, CL), 4 pockets (best druggability 0.71). MolNFT v1 #115950 on GenesisL1: 3D…
- PDB
- 5CYV
- Type
- protein
- Length
- 281 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator
- UniProt
- Q0S6D0
- Ligands
- WCA, MG, CL
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator | protein | 138 | 69% helix, 7% strand | Q0S6D0 |
| B | Transcriptional regulator | protein | 143 | 66% helix, 11% strand | Q0S6D0 |
Ligands and binding sites
- WCA · p-coumaroyl-CoA · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A
- CL · Chloride ion · ion · 3 copies · chains A, B
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 322 | 0.71 | 0.84 | 47 | WCA |
| 2 | 82 | 0.35 | 0.75 | 21 | empty |
| 3 | 90 | 0.33 | 0.73 | 16 | empty |
| 4 | 74 | 0.29 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2187 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 5CYV · Crystal structure of CouR from Rhodococcus jostii RHA1 bound to p-coumaroyl-CoA · 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 Q0S6D0
- Elsewhere: RCSB PDB 5CYV · PDBe 5CYV · UniProt Q0S6D0
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