MolNFT v1 · #159409 · protein

Ctx-M-14 beta lactamase with compound 14

6OOJ · Beta-lactamase: “Ctx-M-14 beta lactamase with compound 14”. X-ray diffraction, 1 ligand (J1X), 2 pockets (best druggability 0.36). MolNFT v1 #159409 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6OOJ
Type: protein
Length: 523 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: A0A2S1PK93
Ligands: J1X
Pockets: 2 · best druggability 0.36

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	263	44% helix, 20% strand	A0A2S1PK93
B	Beta-lactamase (EC 3.5.2.6)	protein	260	44% helix, 20% strand	A0A2S1PK93

Ligands and binding sites

J1X · 3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide · ligand · 4 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	88	0.36	0.76	21	J1X
2	91	0.33	0.74	20	J1X

Interfaces

1 interface between chains.

A–B · 127 Å² buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 1 modified (cyclization).

Compared structures

6OOJ · CTX-M-14 Beta Lactamase with Compound 14 · 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 A0A2S1PK93
Elsewhere: RCSB PDB 6OOJ · PDBe 6OOJ · UniProt A0A2S1PK93

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