MolNFT v1 · #162025 · protein

Crystal structure of kpc-4 complexed with relebactam (1 hour soak)

6QWC · Beta-lactamase: “Crystal structure of kpc-4 complexed with relebactam (1 hour soak)”. X-ray diffraction, 2 ligands (MK7, SO4), 1 pocket (best druggability 0.35). MolNFT v1 #162025 on GenesisL1: 3D structure, binding sites and…

PDB: 6QWC
Type: protein
Length: 268 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: B1PL86
Ligands: MK7, SO4
Pockets: 1 · best druggability 0.35

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	268	40% helix, 17% strand	B1PL86

Ligands and binding sites

MK7 · (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy) amino]piperidine-2-carboxamide · ligand · chains A
SO4 · Sulfate ion · ion · 8 copies · chains A
GOL · Glycerol · additive · 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	101	0.35	0.74	18	MK7

Modifications

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

Compared structures

6QWC · Crystal structure of KPC-4 complexed with relebactam (1 hour soak) · 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 B1PL86
Elsewhere: RCSB PDB 6QWC · PDBe 6QWC · UniProt B1PL86

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