MolNFT v1 · #184722 · protein
Crystal structure of a cgrp receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0028125
7P0F · MALTOSE/MALTODEXTRIN-binding periplasmic PROTEIN,RECEPTOR…: “Crystal structure of a cgrp receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0028125”. X-ray diffraction, 2 ligands (7IR, GLC), 5 pockets (best…
- PDB
- 7P0F
- Type
- protein
- Length
- 553 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MALTOSE/MALTODEXTRIN-binding periplasmic PROTEIN,RECEPTOR activity-modifying protein…
- UniProt
- P0AEX9, O60894, Q16602
- Ligands
- 7IR, GLC
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MALTOSE/MALTODEXTRIN-binding periplasmic PROTEIN,RECEPTOR activity-modifying protein 1,CALCITONIN gene-related peptide type 1 receptor | protein | 553 | 47% helix, 18% strand | P0AEX9, O60894, Q16602 |
Ligands and binding sites
- 7IR · (1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl) methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028, 31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A
- PG4 · Tetraethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1169 | 0.86 | 0.86 | 99 | GLC |
| 2 | 110 | 0.52 | 0.82 | 22 | empty |
| 3 | 90 | 0.47 | 0.81 | 15 | 7IR |
| 4 | 119 | 0.37 | 0.73 | 21 | empty |
| 5 | 103 | 0.36 | 0.74 | 18 | empty |
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 7P0F · Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic… · the same entry in another collection · chain A against A, TM-score 1.00
- Q16602 · AlphaFold monomer V2.0 prediction for calcitonin gene-related peptide type 1 receptor… · a predicted model of the same protein · chain A against A, TM-score 0.23
- O60894 · AlphaFold monomer V2.0 prediction for receptor activity-modifying protein 1 (O60894) · a predicted model of the same protein · chain A against A, TM-score 0.16
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 P0AEX9
- Every structure of UniProt O60894
- Every structure of UniProt Q16602
- Elsewhere: RCSB PDB 7P0F · PDBe 7P0F · UniProt P0AEX9 · UniProt O60894 · UniProt Q16602
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