Research workbench
CECR2 in complex with CPD6 (6-allyl-N,2-dimethyl-7-oxo-N-(1-(1- PHENYLETHYL)PIPERIDIN-4-yl)-6,7-dihydro-1H-PYRROLO[2,3-C]PYRIDINE-4- carboxamide)
Analyse CECR2 in complex with CPD6 (6-allyl-N,2-dimethyl-7-oxo-N-(1-(1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5V84
- Type
- protein
- Length
- 406 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cat eye syndrome critical region protein 2
- UniProt
- Q9BXF3
- Ligands
- 96V, SO4
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Cat eye syndrome critical region protein 2 | protein | 102 | 67% helix, 0% strand | Q9BXF3 |
| B, D | Cat eye syndrome critical region protein 2 | protein | 101 | 67% helix, 0% strand | Q9BXF3 |
Ligands and binding sites
- 96V · N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide · ligand · 4 copies · chains A, D, B, C
- SO4 · Sulfate ion · ion · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1156 | 0.80 | 0.81 | 106 | 96V |
| 2 | 132 | 0.58 | 0.83 | 18 | 96V |
| 3 | 122 | 0.57 | 0.83 | 22 | 96V |
| 4 | 64 | 0.28 | 0.73 | 13 | empty |
Interfaces
4 interfaces between chains.
- B–C · 593 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 577 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 467 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 448 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5V84 · CECR2 in complex with Cpd6 (6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)… · the same entry in another collection · chain D against D, TM-score 1.00
- Q9BXF3 · AlphaFold monomer V2.0 prediction for cat eye syndrome critical region protein 2 (Q9BXF3) · a predicted model of the same protein · chain B 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 Q9BXF3
- Elsewhere: RCSB PDB 5V84 · PDBe 5V84 · UniProt Q9BXF3
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