MolNFT v1 · #120764 · protein

Oxa-48 beta-lactamase mutant - S70G

5HAQ: “Oxa-48 beta-lactamase mutant - S70G”. X-ray diffraction, 1 ligand (CD), 4 pockets (best druggability 0.72). MolNFT v1 #120764 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5HAQ
Type: protein
Length: 482 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: Q6XEC0
Ligands: CD
Pockets: 4 · best druggability 0.72

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Beta-lactamase (EC 3.5.2.6)	protein	241	41% helix, 21% strand	Q6XEC0

Ligands and binding sites

CD · Cadmium ion · metal · 4 copies · chains A, B
FMT · Formic acid · additive · 2 copies · chains A, B

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

Pockets

4 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	474	0.72	0.81	69	FMT
2	420	0.65	0.79	58	FMT
3	53	0.38	0.81	18	empty
4	61	0.37	0.79	18	empty

Interfaces

1 interface between chains.

A–B · 1036 Å² buried · 21 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (carboxylation).

Compared structures

5HAQ · OXa-48 beta-lactamase mutant - S70G · 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 Q6XEC0
Elsewhere: RCSB PDB 5HAQ · PDBe 5HAQ · UniProt Q6XEC0

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