MolNFT v1 · #101293 · protein
Cftr associated ligand (cal) PDZ domain bound to peptide ICAL36(AC-K- 3) (ANSRWP[AC-K]SII)
4NMP · Golgi-associated PDZ and coiled-coil motif-containing…: “Cftr associated ligand (cal) PDZ domain bound to peptide ICAL36(AC-K- 3) (ANSRWP[AC-K]SII)”. X-ray diffraction, 2 pockets (best druggability 0.38). MolNFT v1 #101293 on…
- PDB
- 4NMP
- Type
- protein
- Length
- 190 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; ICAL36(AC-K-3) peptide
- UniProt
- Q9HD26
- Pockets
- 2 · best druggability 0.38
Structure
x-ray diffraction · 3 distinct chains · 17% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Golgi-associated PDZ and coiled-coil motif-containing protein | protein | 87 | 21% helix, 43% strand | Q9HD26 |
| C | ICAL36(AC-K-3) peptide | protein | 6 | 0% helix, 50% strand | — |
| D | ICAL36(AC-K-3) peptide | protein | 10 | 0% helix, 20% strand | — |
Ligands and binding sites
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 102 | 0.38 | 0.75 | 25 | empty |
| 2 | 59 | 0.37 | 0.80 | 16 | empty |
Interfaces
4 interfaces between chains.
- B–D · 610 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 531 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 394 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 159 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (acetylation).
Compared structures
- 4NMP · CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36(Ac-K-3) (ANSRWP[Ac-K]SII) · 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 4NMP · PDBe 4NMP · UniProt Q9HD26
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