MolNFT v1 · #175214 · protein

Metallo-beta-lactamase vim-2 in complex with (S)-N-(3-(2H-tetrazol-5- YL)PHENYL)-3-mercapto-2-methylpropanamide

7CJL · Beta-lactamase class B vim-2: “Metallo-beta-lactamase vim-2 in complex with (S)-N-(3-(2H-tetrazol-5…”. X-ray diffraction, 2 ligands (G0O, ZN), 2 pockets (best druggability 0.56). MolNFT v1 #175214 on GenesisL1: 3D structure, binding…

PDB: 7CJL
Type: protein
Length: 462 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase class B vim-2
UniProt: Q9K2N0
Ligands: G0O, ZN
Pockets: 2 · best druggability 0.56

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, A	Beta-lactamase class B vim-2	protein	231	27% helix, 29% strand	Q9K2N0

Ligands and binding sites

G0O · (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide · ligand · 2 copies · chains B, A
ZN · Zinc ion · metal · 4 copies · chains B, A
FMT · Formic acid · additive · chains B

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	159	0.56	0.81	28	ZN, G0O
2	154	0.53	0.80	27	G0O

Compared structures

7CJL · Metallo-Beta-Lactamase VIM-2 in complex with (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto… · the same entry in another collection · chain B against B, 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 7CJL · PDBe 7CJL · UniProt Q9K2N0

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