MolNFT v1 · #107426 · protein

Crystal structure of dual function transcriptional regulator merr form bacillus megaterium MB1 in complex with mercury (II) ion

4UA1 · Regulatory protein: “Crystal structure of dual function transcriptional regulator merr form bacillus megaterium MB1 in complex…”. X-ray diffraction, 1 ligand (HG), 4 pockets (best druggability 0.60). MolNFT v1 #107426 on GenesisL1…

PDB: 4UA1
Type: protein
Length: 249 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Regulatory protein
UniProt: Q799U3
Ligands: HG
Pockets: 4 · best druggability 0.60

Structure

x-ray diffraction · 2 distinct chains · 63% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Regulatory protein	protein	124	65% helix, 0% strand	Q799U3
B	Regulatory protein	protein	125	62% helix, 2% strand	Q799U3

Ligands and binding sites

HG · Mercury (II) ion · metal · 2 copies · 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	89	0.60	0.88	23	empty
2	107	0.58	0.85	25	empty
3	107	0.41	0.76	19	empty
4	51	0.33	0.77	14	empty

Interfaces

1 interface between chains.

A–B · 2239 Å² buried · 17 hydrogen bonds · protein-protein

Compared structures

4UA1 · Crystal structure of dual function transcriptional regulator MerR form Bacillus… · 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 Q799U3
Elsewhere: RCSB PDB 4UA1 · PDBe 4UA1 · UniProt Q799U3

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.