MolNFT v1 · #178741 · protein

Emre S64V mutant bound to TETRA(4-FLUOROPHENYL)PHOSPHONIUM at pH 5.8

7JK8 · Multidrug smr transporter: “Emre S64V mutant bound to TETRA(4-FLUOROPHENYL)PHOSPHONIUM at pH 5.8”. Solid-state nmr, 1 ligand (VCJ), 4 pockets (best druggability 0.79). MolNFT v1 #178741 on GenesisL1: 3D structure, binding sites and…

PDB: 7JK8
Type: protein
Length: 204 residues
Chains: 2
Method: solid-state nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Multidrug smr transporter
UniProt: A0A2X7QID6
Ligands: VCJ
Pockets: 4 · best druggability 0.79

Structure

solid-state nmr · 1 distinct chain · 78% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Multidrug smr transporter	protein	102	78% helix, 0% strand	A0A2X7QID6

Ligands and binding sites

VCJ · tetrakis(4-fluorophenyl)phosphanium · ligand · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	915	0.79	0.81	77	VCJ
2	137	0.51	0.79	25	empty
3	77	0.35	0.75	12	empty
4	65	0.33	0.75	12	empty

Interfaces

1 interface between chains.

A–B · 1222 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

7JK8 · EmrE S64V mutant bound to tetra(4-fluorophenyl)phosphonium at pH 5.8 · 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 A0A2X7QID6
Elsewhere: RCSB PDB 7JK8 · PDBe 7JK8 · UniProt A0A2X7QID6

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