MolNFT v1 · #71182 · protein

Crystal structure of post-isomerized ertapenem covalent adduct with tb B-lactamase

3M6H · Beta-lactamase: “Crystal structure of post-isomerized ertapenem covalent adduct with tb B-lactamase”. X-ray diffraction, 2 ligands (2RG, PO4), 1 pocket (best druggability 0.40). MolNFT v1 #71182 on GenesisL1: 3D structure, binding…

PDB: 3M6H
Type: protein
Length: 265 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: P0C5C1
Ligands: 2RG, PO4
Pockets: 1 · best druggability 0.40

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	265	46% helix, 17% strand	P0C5C1

Ligands and binding sites

2RG · (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl) carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid · ligand · chains A
PO4 · Phosphate ion · ion · 2 copies · 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	100	0.40	0.77	18	PO4, 2RG

Modifications

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

Compared structures

3M6H · Crystal Structure of Post-isomerized Ertapenem Covalent Adduct with TB B-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 P0C5C1
Elsewhere: RCSB PDB 3M6H · PDBe 3M6H · UniProt P0C5C1

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