MolNFT v1 · #156954 · protein
Crystal structure of coleus blumei rosmarinic acid synthase (RAS) in complex with 4-coumaroyl-(R)-3-(4-HYDROXYPHENYL)LACTATE
6MK2 · Rosmarinate synthase: “Crystal structure of coleus blumei rosmarinic acid synthase (RAS) in complex with…”. X-ray diffraction, 1 ligand (JUV), 7 pockets (best druggability 0.83). MolNFT v1 #156954 on GenesisL1: 3D structure, binding…
- PDB
- 6MK2
- Type
- protein
- Length
- 407 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rosmarinate synthase
- EC
- 2.3.1.140
- UniProt
- A0PDV5
- Ligands
- JUV
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rosmarinate synthase (EC 2.3.1.140) | protein | 407 | 24% helix, 21% strand | A0PDV5 |
Ligands and binding sites
- JUV · (2R)-3-(4-hydroxyphenyl)-2-{[(2E)-3-(4-hydroxyphenyl) prop-2-enoyl]oxy}propanoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 682 | 0.83 | 0.87 | 70 | JUV |
| 2 | 110 | 0.62 | 0.87 | 25 | empty |
| 3 | 171 | 0.55 | 0.80 | 23 | empty |
| 4 | 88 | 0.51 | 0.83 | 15 | empty |
| 5 | 178 | 0.50 | 0.77 | 31 | empty |
Compared structures
- 6MK2 · Crystal structure of Coleus blumei rosmarinic acid synthase (RAS) in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- A0PDV5 · AlphaFold monomer V2.0 prediction for rosmarinate synthase (A0PDV5) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 A0PDV5
- Elsewhere: RCSB PDB 6MK2 · PDBe 6MK2 · UniProt A0PDV5
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