MolNFT v1 · #114547 · protein

Crystal structure of GII.10 P domain in complex with disinfectant PUREGREEN24

5BSX · Capsid protein: “Crystal structure of GII.10 P domain in complex with disinfectant PUREGREEN24”. X-ray diffraction, 7 pockets (best druggability 0.78). MolNFT v1 #114547 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5BSX
Type: protein
Length: 622 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Capsid protein
UniProt: Q5F4T5
Pockets: 7 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 8% helix, 37% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Capsid protein	protein	308	7% helix, 37% strand	Q5F4T5
B	Capsid protein	protein	314	8% helix, 38% strand	Q5F4T5

Ligands and binding sites

EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
FLC · Citrate anion · additive · chains A, B

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

Pockets

7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	970	0.78	0.80	115	EDO
2	209	0.53	0.77	27	empty
3	152	0.51	0.79	20	empty
4	61	0.32	0.76	15	empty
5	53	0.31	0.76	14	empty

Interfaces

1 interface between chains.

A–B · 1956 Å² buried · 24 hydrogen bonds · protein-protein

Compared structures

5BSX · Crystal structure of GII.10 P domain in complex with disinfectant Puregreen24 · 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 Q5F4T5
Elsewhere: RCSB PDB 5BSX · PDBe 5BSX · UniProt Q5F4T5

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