MolNFT v1 · #179931 · protein
Fluoride channel fluc-EC2 mutant S81T with bromide
7KK8 · Putative fluoride ion transporter crcb: “Fluoride channel fluc-EC2 mutant S81T with bromide”. X-ray diffraction, 4 ligands (NA, BR, F), 3 pockets (best druggability 0.56). MolNFT v1 #179931 on GenesisL1: 3D structure, binding sites…
- PDB
- 7KK8
- 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 M9
- UniProt
- Q6J5N4
- Ligands
- NA, BR, F, SO4
- Pockets
- 3 · best druggability 0.56
Structure
x-ray diffraction · 3 distinct chains · 61% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative fluoride ion transporter crcb | protein | 125 | 84% helix, 0% strand | Q6J5N4 |
| B | Putative fluoride ion transporter crcb | protein | 125 | 86% helix, 0% strand | Q6J5N4 |
| C, D | Monobody M9 | protein | 96 | 0% helix, 61% strand | — |
Ligands and binding sites
- NA · Sodium ion · metal · chains A, B
- BR · Bromide ion · ion · 2 copies · chains A, B
- F · Fluoride ion · ion · chains A, B
- SO4 · Sulfate ion · ion · chains B, C
- 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 | 92 | 0.56 | 0.85 | 20 | SO4 |
| 2 | 87 | 0.53 | 0.85 | 19 | empty |
| 3 | 76 | 0.30 | 0.73 | 17 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1663 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 539 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 524 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 384 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 366 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7KK8 · Fluoride channel Fluc-Ec2 mutant S81T 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 7KK8 · PDBe 7KK8 · UniProt Q6J5N4
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