MolNFT v1 · #186776 · protein

X-ray crystal structure of oxa-24/40 K84D in complex with ertapenem

7RPC · Beta-lactamase: “X-ray crystal structure of oxa-24/40 K84D in complex with ertapenem”. X-ray diffraction, 3 ligands (BCT, 6H7, SO4), 1 pocket (best druggability 0.40). MolNFT v1 #186776 on GenesisL1: 3D structure, binding sites and…

PDB: 7RPC
Type: protein
Length: 244 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: Q8RLA6
Ligands: BCT, 6H7, SO4
Pockets: 1 · best druggability 0.40

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	244	41% helix, 21% strand	Q8RLA6

Ligands and binding sites

BCT · Bicarbonate ion · ligand · chains A
6H7 · (1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid · ligand · chains A
SO4 · Sulfate 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	135	0.40	0.73	20	6H7

Compared structures

7RPC · X-ray crystal structure of OXA-24/40 K84D in complex with ertapenem · 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 7RPC · PDBe 7RPC · UniProt Q8RLA6

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