MolNFT v1 · #19593 · protein

Mersacidin from bacillus

1QOW: “Mersacidin from bacillus”. X-ray diffraction, 1 ligand (TEE), 2 pockets (best druggability 0.59). MolNFT v1 #19593 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1QOW
Type: protein
Length: 114 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mersacidin
UniProt: P43683
Ligands: TEE
Pockets: 2 · best druggability 0.59

Structure

x-ray diffraction · 1 distinct chain · 0% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F	Mersacidin	protein	19	0% helix, 0% strand	P43683

Ligands and binding sites

TEE · 2-amino-ethenethiol · ligand · 6 copies · chains A, B, C, D, E, F
MOH · Methanol · additive · 9 copies · chains A, E, F, B, C, D

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

Pockets

2 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	153	0.59	0.82	39	MOH
2	196	0.56	0.79	34	MOH

Interfaces

15 interfaces between chains.

A–C · 204 Å² buried · 3 hydrogen bonds · protein-protein
D–F · 201 Å² buried · 2 hydrogen bonds · protein-protein
D–E · 201 Å² buried · 1 hydrogen bond · protein-protein
E–F · 200 Å² buried · 1 hydrogen bond · protein-protein
A–B · 195 Å² buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 30 modified, 12 covalent (nonstandard, covalent ligand).

Compared structures

1QOW · Mersacidin from Bacillus · the same entry in another collection · chain C against C, TM-score 1.00
P43683 · AlphaFold monomer V2.0 prediction for lantibiotic mersacidin (P43683) · a predicted model of the same protein · chain A against A, TM-score 0.16

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 P43683
Elsewhere: RCSB PDB 1QOW · PDBe 1QOW · UniProt P43683

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