MolNFT v1 · #39856 · protein

The crystal structure of the acetyltransferase of gnat family from streptococcus pneumoniae

2I79 · Acetyltransferase, gnat family: “The crystal structure of the acetyltransferase of gnat family from streptococcus pneumoniae”. X-ray diffraction, 1 ligand (ACO), 6 pockets (best druggability 0.83). MolNFT v1 #39856 on GenesisL1: 3D…

PDB: 2I79
Type: protein
Length: 1,016 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acetyltransferase, gnat family
EC: 2.3.1.1
UniProt: Q97NS4
Ligands: ACO
Pockets: 6 · best druggability 0.83

Structure

x-ray diffraction · 4 distinct chains · 33% helix, 34% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Acetyltransferase, gnat family (EC 2.3.1.1)	protein	171	32% helix, 35% strand	Q97NS4
D	Acetyltransferase, gnat family (EC 2.3.1.1)	protein	167	33% helix, 34% strand	Q97NS4
E	Acetyltransferase, gnat family (EC 2.3.1.1)	protein	168	33% helix, 34% strand	Q97NS4
F	Acetyltransferase, gnat family (EC 2.3.1.1)	protein	168	33% helix, 34% strand	Q97NS4

Ligands and binding sites

ACO · Acetyl coenzyme *A · ligand · 6 copies · chains A, B, D, C, E, F

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

Pockets

6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	967	0.83	0.84	113	ACO
2	1185	0.83	0.83	119	ACO
3	1199	0.82	0.82	112	ACO
4	1014	0.70	0.74	80	empty
5	193	0.49	0.76	20	empty

Interfaces

8 interfaces between chains.

B–C · 1558 Å² buried · 28 hydrogen bonds · protein-protein
A–E · 1543 Å² buried · 27 hydrogen bonds · protein-protein
D–F · 1524 Å² buried · 29 hydrogen bonds · protein-protein
A–B · 453 Å² buried · 9 hydrogen bonds · protein-protein
B–D · 314 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

2I79 · The crystal structure of the acetyltransferase of GNAT family from Streptococcus… · 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 Q97NS4
Elsewhere: RCSB PDB 2I79 · PDBe 2I79 · UniProt Q97NS4

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