MolNFT v1 · #189636 · protein
Crystal structure of 5-HT2AR in complex with cariprazine
7VOD · 5-hydroxytryptamine receptor 2A,SOLUBLE cytochrome B562: “Crystal structure of 5-HT2AR in complex with cariprazine”. X-ray diffraction, 3 ligands (CLR, 7RU, MG), 4 pockets (best druggability 0.82). MolNFT v1 #189636 on GenesisL1: 3D…
- PDB
- 7VOD
- Type
- protein
- Length
- 355 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 5-hydroxytryptamine receptor 2A,SOLUBLE cytochrome B562
- UniProt
- P28223, P0ABE7
- Ligands
- CLR, 7RU, MG
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 82% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 5-hydroxytryptamine receptor 2A,SOLUBLE cytochrome B562 | protein | 355 | 82% helix, 1% strand | P28223, P0ABE7 |
Ligands and binding sites
- CLR · Cholesterol · ligand · 3 copies · chains A
- 7RU · 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea · ligand · chains A
- MG · Magnesium ion · metal · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 3 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 711 | 0.82 | 0.85 | 58 | OLC, 7RU |
| 2 | 180 | 0.54 | 0.79 | 28 | empty |
| 3 | 121 | 0.47 | 0.79 | 20 | empty |
| 4 | 57 | 0.28 | 0.74 | 14 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 7VOD · Crystal structure of 5-HT2AR in complex with cariprazine · the same entry in another collection · chain A against A, TM-score 1.00
- P28223 · AlphaFold monomer V2.0 prediction for 5-hydroxytryptamine receptor 2A (P28223) · a predicted model of the same protein · chain A against A, TM-score 0.86
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.25
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 P28223
- Every structure of UniProt P0ABE7
- Elsewhere: RCSB PDB 7VOD · PDBe 7VOD · UniProt P28223 · UniProt P0ABE7
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