MolNFT v1 · #20364 · protein

Crystal structure of E166A mutant of shv-1 beta-lactamase with the trans-enamine intermediate of tazobactam

1RCJ · Beta-lactamase shv-1: “Crystal structure of E166A mutant of shv-1 beta-lactamase with the trans-enamine intermediate of tazobactam”. X-ray diffraction, 2 ligands (MA4, TBI), 2 pockets (best druggability 0.67). MolNFT v1 #20364 on…

PDB: 1RCJ
Type: protein
Length: 265 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase shv-1
EC: 3.5.2.6
UniProt: P14557
Ligands: MA4, TBI
Pockets: 2 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase shv-1 (EC 3.5.2.6)	protein	265	44% helix, 17% strand	P14557

Ligands and binding sites

MA4 · Cyclohexyl-hexyl-beta-D-maltoside · ligand · 2 copies · chains A
TBI · Tazobactam trans-enamine intermediate · 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	213	0.67	0.84	24	MA4
2	76	0.33	0.75	19	TBI

Modifications

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

Compared structures

1RCJ · Crystal structure of E166A mutant of SHV-1 beta-lactamase with the trans-enamine… · 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 P14557
Elsewhere: RCSB PDB 1RCJ · PDBe 1RCJ · UniProt P14557

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