MolNFT v1 · #153082 · protein

Crystal structure of ctx-M-64 clavulanic acid complex

6J2O · Beta-lactamase: “Crystal structure of ctx-M-64 clavulanic acid complex”. X-ray diffraction, 1 ligand (ISS), 2 pockets (best druggability 0.77). MolNFT v1 #153082 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6J2O
Type: protein
Length: 520 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: C8CP57
Ligands: ISS
Pockets: 2 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Beta-lactamase (EC 3.5.2.6)	protein	260	43% helix, 20% strand	C8CP57

Ligands and binding sites

ISS · (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal · ligand · 2 copies · chains A, B

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	1177	0.77	0.79	112	ISS
2	51	0.29	0.75	13	empty

Interfaces

1 interface between chains.

A–B · 642 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

6J2O · Crystal structure of CTX-M-64 clavulanic acid complex · 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 C8CP57
Elsewhere: RCSB PDB 6J2O · PDBe 6J2O · UniProt C8CP57

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