MolNFT v1 · #106546 · protein

Ctx-M-15 in complex with avibactam

4S2I · Beta-lactamase: “Ctx-M-15 in complex with avibactam”. X-ray diffraction, 1 ligand (NXL), 3 pockets (best druggability 0.58). MolNFT v1 #106546 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4S2I
Type: protein
Length: 517 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: G3G192
Ligands: NXL
Pockets: 3 · best druggability 0.58

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	259	43% helix, 19% strand	G3G192
B	Beta-lactamase (EC 3.5.2.6)	protein	258	45% helix, 20% strand	G3G192

Ligands and binding sites

NXL · (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	80	0.58	0.88	33	empty
2	98	0.36	0.75	20	NXL
3	69	0.30	0.74	19	NXL

Interfaces

1 interface between chains.

A–B · 674 Å² buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

4S2I · CTX-M-15 in complex with Avibactam · 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 G3G192
Elsewhere: RCSB PDB 4S2I · PDBe 4S2I · UniProt G3G192

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