MolNFT v1 · #165179 · protein

Vim-2_1DH-triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases

6TMC · Beta-lactamase class B vim-2: “Vim-2_1DH-triazole inhibitors with promising inhibitor effects against antibiotic resistance…”. X-ray diffraction, 4 ligands (NL5, ZN, OH), 1 pocket (best druggability 0.62). MolNFT v1 #165179 on…

PDB: 6TMC
Type: protein
Length: 230 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase class B vim-2
UniProt: Q9K2N0
Ligands: NL5, ZN, OH, IOD
Pockets: 1 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase class B vim-2	protein	230	27% helix, 30% strand	Q9K2N0

Ligands and binding sites

NL5 · 4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole · ligand · chains A
ZN · Zinc ion · metal · 2 copies · chains A
OH · Hydroxide ion · ion · chains A
IOD · Iodide ion · ion · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	230	0.62	0.81	28	NL5, OH, IOD

Compared structures

6TMC · VIM-2_1dh-Triazole inhibitors with promising inhibitor effects against antibiotic… · 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 Q9K2N0
Elsewhere: RCSB PDB 6TMC · PDBe 6TMC · UniProt Q9K2N0

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