MolNFT v1 · #104312 · protein
Cftr associated ligand (cal) PDZ bound to biotinylated peptide bt-L- ICAL36
4Q6S · Golgi-associated PDZ and coiled-coil motif-containing…: “Cftr associated ligand (cal) PDZ bound to biotinylated peptide bt-L- ICAL36”. X-ray diffraction, 1 ligand (BTN), 3 pockets (best druggability 0.39). MolNFT v1 #104312 on…
- PDB
- 4Q6S
- Type
- protein
- Length
- 204 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Golgi-associated PDZ and coiled-coil motif-containing protein; Bt-L-ICAL36 peptide
- UniProt
- Q9HD26
- Ligands
- BTN
- Pockets
- 3 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Golgi-associated PDZ and coiled-coil motif-containing protein | protein | 87 | 21% helix, 44% strand | Q9HD26 |
| C, D | Bt-L-ICAL36 peptide | protein | 15 | 20% helix, 20% strand | — |
Ligands and binding sites
- BTN · Biotin · ligand · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 62 | 0.39 | 0.80 | 20 | empty |
| 2 | 126 | 0.37 | 0.73 | 26 | empty |
| 3 | 98 | 0.35 | 0.74 | 18 | empty |
Interfaces
4 interfaces between chains.
- A–C · 640 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 615 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 397 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 140 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor, 2 d-amino (biotinylation, D-amino acid).
Compared structures
- 4Q6S · CFTR Associated Ligand (CAL) PDZ bound to biotinylated peptide BT-L-iCAL36 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9HD26 · AlphaFold monomer V2.0 prediction for golgi-associated PDZ and coiled-coil… · a predicted model of the same protein · chain A 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 Q9HD26
- Elsewhere: RCSB PDB 4Q6S · PDBe 4Q6S · UniProt Q9HD26
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