MolNFT v1 · #150107 · protein
Human NBD1 of cftr in complex with nanobodies T2A and T4
6GJU · Cystic fibrosis transmembrane conductance regulator: “Human NBD1 of cftr in complex with nanobodies T2A and T4”. X-ray diffraction, 6 pockets (best druggability 0.68). MolNFT v1 #150107 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6GJU
- Type
- protein
- Length
- 421 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cystic fibrosis transmembrane conductance regulator; Nanobody T4; Nanobody T2A
- EC
- 3.6.3.49
- UniProt
- Q20BJ8
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · 3 distinct chains · 20% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cystic fibrosis transmembrane conductance regulator (EC 3.6.3.49) | protein | 183 | 40% helix, 19% strand | Q20BJ8 |
| B | Nanobody T4 | protein | 118 | 5% helix, 62% strand | — |
| C | Nanobody T2A | protein | 120 | 3% helix, 61% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 275 | 0.68 | 0.84 | 39 | empty |
| 2 | 407 | 0.67 | 0.80 | 57 | empty |
| 3 | 140 | 0.41 | 0.75 | 22 | empty |
| 4 | 74 | 0.40 | 0.79 | 14 | empty |
| 5 | 90 | 0.35 | 0.75 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–B · 994 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 765 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 39 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6GJU · human NBD1 of CFTR in complex with nanobodies T2a and T4 · the same entry in another collection · chain A against A, TM-score 1.00
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 Q20BJ8
- Elsewhere: RCSB PDB 6GJU · PDBe 6GJU · UniProt Q20BJ8
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