MolNFT v1 · #104704 · protein
Structure of the human smoothened receptor in complex with anta xv
4QIM · Smoothened HOMOLOG/SOLUBLE cytochrome B562 chimeric protein: “Structure of the human smoothened receptor in complex with anta xv”. X-ray diffraction, 2 ligands (A8T, ZN), 3 pockets (best druggability 0.85). MolNFT v1 #104704 on…
- PDB
- 4QIM
- Type
- protein
- Length
- 457 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Smoothened HOMOLOG/SOLUBLE cytochrome B562 chimeric protein
- UniProt
- Q99835, P0ABE7
- Ligands
- A8T, ZN
- Pockets
- 3 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 71% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Smoothened HOMOLOG/SOLUBLE cytochrome B562 chimeric protein | protein | 457 | 71% helix, 5% strand | Q99835, P0ABE7 |
Ligands and binding sites
- A8T · 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol · ligand · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 249 | 0.85 | 0.96 | 35 | A8T |
| 2 | 99 | 0.39 | 0.76 | 16 | empty |
| 3 | 82 | 0.34 | 0.75 | 20 | empty |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4QIM · Structure of the human smoothened receptor in complex with ANTA XV · the same entry in another collection · chain A against A, TM-score 1.00
- Q99835 · AlphaFold monomer V2.0 prediction for smoothened homolog (Q99835) · a predicted model of the same protein · chain A against A, TM-score 0.75
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.24
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 Q99835
- Every structure of UniProt P0ABE7
- Elsewhere: RCSB PDB 4QIM · PDBe 4QIM · UniProt Q99835 · UniProt P0ABE7
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