MolNFT v1 · #82727 · protein

Crystal structure of mate in complex with br-nrf

3VVP · Putative uncharacterized protein: “Crystal structure of mate in complex with br-nrf”. X-ray diffraction, 1 ligand (BNU), 6 pockets (best druggability 0.85). MolNFT v1 #82727 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3VVP
Type: protein
Length: 832 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative uncharacterized protein
UniProt: Q8U2X0
Ligands: BNU
Pockets: 6 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 83% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative uncharacterized protein	protein	420	83% helix, 0% strand	Q8U2X0
B	Putative uncharacterized protein	protein	412	83% helix, 0% strand	Q8U2X0

Ligands and binding sites

BNU · 6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid · ligand · chains A

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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1166	0.85	0.85	79	BNU
2	1195	0.84	0.84	98	empty
3	111	0.47	0.79	23	empty
4	143	0.42	0.75	23	empty
5	74	0.35	0.75	18	empty

Interfaces

1 interface between chains.

A–B · 176 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

3VVP · Crystal structure of MATE in complex with Br-NRF · 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 Q8U2X0
Elsewhere: RCSB PDB 3VVP · PDBe 3VVP · UniProt Q8U2X0

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