MolNFT v1 · #111163 · protein

Crystal structure of the extended-spectrum beta-lactamase oxa-145

4YIN: “Crystal structure of the extended-spectrum beta-lactamase oxa-145”. X-ray diffraction, 5 pockets (best druggability 0.82). MolNFT v1 #111163 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4YIN
Type: protein
Length: 478 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: C0LZL5
Pockets: 5 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	233	39% helix, 23% strand	C0LZL5
B	Beta-lactamase (EC 3.5.2.6)	protein	245	39% helix, 23% strand	C0LZL5

Ligands and binding sites

FLC · Citrate anion · additive · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 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	323	0.82	0.92	60	empty
2	175	0.49	0.77	21	empty
3	101	0.38	0.75	22	FLC
4	72	0.34	0.76	17	empty
5	95	0.32	0.73	21	FLC

Interfaces

1 interface between chains.

A–B · 1264 Å² buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

4YIN · Crystal structure of the extended-spectrum beta-lactamase OXA-145 · 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 C0LZL5
Elsewhere: RCSB PDB 4YIN · PDBe 4YIN · UniProt C0LZL5

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