Research workbench
Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist cp-376395
Analyse Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4K5Y
- Type
- protein
- Length
- 1,051 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Corticotropin-releasing factor receptor 1, T4-lysozyme chimeric construct
- UniProt
- P34998, P00720
- Ligands
- 1Q5, PGW, OLA, SO4
- Pockets
- 11 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 79% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticotropin-releasing factor receptor 1, T4-lysozyme chimeric construct | protein | 407 | 79% helix, 4% strand | P34998, P00720 |
| B | Corticotropin-releasing factor receptor 1, T4-lysozyme chimeric construct | protein | 396 | 78% helix, 4% strand | P34998, P00720 |
| C | Corticotropin-releasing factor receptor 1, T4-lysozyme chimeric construct | protein | 248 | 82% helix, 0% strand | P34998, P00720 |
Ligands and binding sites
- 1Q5 · 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine · ligand · 3 copies · chains A, B, C
- PGW · (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy) phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate · ligand · 3 copies · chains B
- OLA · Oleic acid · ligand · 2 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 3 copies · chains A, C, B
- 1PE · Pentaethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 845 | 0.79 | 0.82 | 78 | 1Q5 |
| 2 | 208 | 0.78 | 0.92 | 29 | 1Q5 |
| 3 | 786 | 0.77 | 0.81 | 80 | 1Q5 |
| 4 | 972 | 0.72 | 0.76 | 86 | OLC, SO4 |
| 5 | 743 | 0.68 | 0.75 | 74 | OLA, OLC |
Interfaces
2 interfaces between chains.
- A–B · 755 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 356 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4K5Y · Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- P34998 · AlphaFold monomer V2.0 prediction for corticotropin-releasing factor receptor 1 (P34998) · a predicted model of the same protein · chain C against A, TM-score 0.81
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 P34998
- Every structure of UniProt P00720
- Elsewhere: RCSB PDB 4K5Y · PDBe 4K5Y · UniProt P34998 · UniProt P00720
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