MolNFT v1 · #157141 · protein

1.95 ang crystal structure of oxa-24/40 beta-lactamase in complex the inhibitor ETX2514

6MPQ: “1.95 ang crystal structure of oxa-24/40 beta-lactamase in complex the inhibitor ETX2514”. X-ray diffraction, 2 ligands (JXG, CL), 2 pockets (best druggability 0.47). MolNFT v1 #157141 on GenesisL1: 3D structure, binding sites and…

PDB: 6MPQ
Type: protein
Length: 245 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
UniProt: Q8RLA6
Ligands: JXG, CL
Pockets: 2 · best druggability 0.47

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase	protein	245	40% helix, 21% strand	Q8RLA6

Ligands and binding sites

JXG · (2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide · ligand · chains A
CL · Chloride ion · ion · chains A

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

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	211	0.47	0.74	33	JXG
2	50	0.28	0.75	10	empty

Modifications

Observed in the structure: 1 covalent, 1 modified (covalent ligand, carboxylation).

Compared structures

6MPQ · 1.95 Ang crystal structure of OXA-24/40 beta-lactamase in complex the inhibitor ETX2514 · 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 Q8RLA6
Elsewhere: RCSB PDB 6MPQ · PDBe 6MPQ · UniProt Q8RLA6

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