Research workbench
Crystal structure of the chimeric protein of 5-HT1B-bril in complex with dihydroergotamine (psi community target)
Analyse Crystal structure of the chimeric protein of 5-HT1B-bril in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IAQ
- Type
- protein
- Length
- 367 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chimera protein of human 5-hydroxytryptamine receptor 1B and E. COLI soluble cytochrome…
- UniProt
- P28222, P0ABE7
- Ligands
- 2GM
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 82% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chimera protein of human 5-hydroxytryptamine receptor 1B and E. COLI soluble cytochrome B562 | protein | 367 | 82% helix, 0% strand | P28222, P0ABE7 |
Ligands and binding sites
- 2GM · Dihydroergotamine · ligand · 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 | 470 | 0.79 | 0.86 | 43 | 2GM |
| 2 | 420 | 0.65 | 0.78 | 48 | empty |
| 3 | 82 | 0.44 | 0.80 | 18 | empty |
| 4 | 94 | 0.40 | 0.76 | 17 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4IAQ · Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P28222 · AlphaFold monomer V2.0 prediction for 5-hydroxytryptamine receptor 1B (P28222) · a predicted model of the same protein · chain A against A, TM-score 0.80
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.26
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 P28222
- Every structure of UniProt P0ABE7
- Elsewhere: RCSB PDB 4IAQ · PDBe 4IAQ · UniProt P28222 · UniProt P0ABE7
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