MolNFT v1 · #179950 · protein
Fluoride channel fluc-EC2 wild-type with bromide
7KKR · Putative fluoride ion transporter crcb: “Fluoride channel fluc-EC2 wild-type with bromide”. X-ray diffraction, 2 ligands (NA, BR), 3 pockets (best druggability 0.58). MolNFT v1 #179950 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7KKR
- Type
- protein
- Length
- 442 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative fluoride ion transporter crcb; Monobody
- UniProt
- Q6J5N4
- Ligands
- NA, BR
- Pockets
- 3 · best druggability 0.58
Structure
x-ray diffraction · 3 distinct chains · 60% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative fluoride ion transporter crcb | protein | 125 | 83% helix, 0% strand | Q6J5N4 |
| B | Putative fluoride ion transporter crcb | protein | 125 | 83% helix, 0% strand | Q6J5N4 |
| C, D | Monobody | protein | 96 | 0% helix, 59% strand | — |
Ligands and binding sites
- NA · Sodium ion · metal · chains A, B
- BR · Bromide ion · ion · 2 copies · chains A, B
- DMU · Decyl-beta-D-maltopyranoside · additive · 3 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 103 | 0.58 | 0.86 | 27 | empty |
| 2 | 92 | 0.53 | 0.84 | 21 | empty |
| 3 | 54 | 0.30 | 0.76 | 15 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1697 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 544 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 541 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 384 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 378 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 7KKR · Fluoride channel Fluc-Ec2 wild-type with bromide · 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 Q6J5N4
- Elsewhere: RCSB PDB 7KKR · PDBe 7KKR · UniProt Q6J5N4
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