MolNFT v1 · #50136 · protein

Crystal structure of the C-terminal fragment of aaa ATPase from enterococcus faecium

2R9G · Aaa ATPase, central region: “Crystal structure of the C-terminal fragment of aaa ATPase from enterococcus faecium”. X-ray diffraction, 20 pockets (best druggability 0.83). MolNFT v1 #50136 on GenesisL1: 3D structure, binding sites…

PDB: 2R9G
Type: protein
Length: 2,893 residues
Chains: 16
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aaa ATPase, central region
UniProt: Q3XY27
Pockets: 20 · best druggability 0.83

Structure

x-ray diffraction · 8 distinct chains · 65% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, D, F, K, N	Aaa ATPase, central region	protein	180	66% helix, 0% strand	Q3XY27
C	Aaa ATPase, central region	protein	183	64% helix, 1% strand	Q3XY27
E, G, H, M	Aaa ATPase, central region	protein	179	66% helix, 0% strand	Q3XY27
I	Aaa ATPase, central region	protein	178	66% helix, 0% strand	Q3XY27
J	Aaa ATPase, central region	protein	181	65% helix, 0% strand	Q3XY27
L	Aaa ATPase, central region	protein	188	63% helix, 0% strand	Q3XY27
O	Aaa ATPase, central region	protein	180	66% helix, 0% strand	Q3XY27
P	Aaa ATPase, central region	protein	187	63% helix, 0% strand	Q3XY27

Ligands and binding sites

ACT · Acetate ion · additive · 12 copies · chains B, K, C, J, A, D, E, F, G, H, N, L, I, O, M, P
GOL · Glycerol · additive · 4 copies · chains E, F, H, P, C, J, O

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	489	0.83	0.89	79	empty
2	447	0.82	0.90	85	ACT, GOL
3	141	0.78	0.95	29	empty
4	129	0.78	0.96	25	empty
5	882	0.71	0.76	59	ACT

Interfaces

41 interfaces between chains.

K–L · 2458 Å² buried · 40 hydrogen bonds · protein-protein
O–P · 2425 Å² buried · 35 hydrogen bonds · protein-protein
I–J · 2385 Å² buried · 36 hydrogen bonds · protein-protein
N–O · 2361 Å² buried · 36 hydrogen bonds · protein-protein
C–D · 2340 Å² buried · 33 hydrogen bonds · protein-protein

Compared structures

2R9G · Crystal structure of the C-terminal fragment of AAA ATPase from Enterococcus faecium · 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 Q3XY27
Elsewhere: RCSB PDB 2R9G · PDBe 2R9G · UniProt Q3XY27

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