MolNFT v1 · #38680 · protein

SA2-13 penam sulfone complexed to wt shv-1 beta-lactamase

2H5S: “SA2-13 penam sulfone complexed to wt shv-1 beta-lactamase”. X-ray diffraction, 2 ligands (MA4, SA2), 2 pockets (best druggability 0.68). MolNFT v1 #38680 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2H5S
Type: protein
Length: 265 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Shv-1 beta-lactamase
EC: 3.5.2.6
UniProt: Q5PSW7
Ligands: MA4, SA2
Pockets: 2 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Shv-1 beta-lactamase (EC 3.5.2.6)	protein	265	45% helix, 17% strand	Q5PSW7

Ligands and binding sites

MA4 · Cyclohexyl-hexyl-beta-D-maltoside · ligand · 2 copies · chains A
SA2 · (3R)-4-[(4-carboxybutanoyl)oxy]-N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine · ligand · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	206	0.68	0.86	26	MA4
2	68	0.30	0.75	16	SA2

Modifications

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

Compared structures

2H5S · SA2-13 penam sulfone complexed to wt SHV-1 beta-lactamase · 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 Q5PSW7
Elsewhere: RCSB PDB 2H5S · PDBe 2H5S · UniProt Q5PSW7

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