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Poliovirus (type 1, mahoney) in complex with R77975, an inhibitor of viral replication

Analyse Poliovirus (type 1, mahoney) in complex with R77975, an inhibitor of viral… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1PO2
Type: protein
Length: 853 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Poliovirus type 1 mahoney
UniProt: P03300
Ligands: J77, MYR
Pockets: 14 · best druggability 0.79

Structure

x-ray diffraction · 5 distinct chains · 11% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
0	Poliovirus type 1 mahoney	protein	5	0% helix, 60% strand	—
1	Poliovirus type 1 mahoney	protein	283	10% helix, 32% strand	P03300
2	Poliovirus type 1 mahoney	protein	268	13% helix, 37% strand	P03300
3	Poliovirus type 1 mahoney	protein	235	10% helix, 30% strand	P03300
4	Poliovirus type 1 mahoney	protein	62	11% helix, 18% strand	—

Ligands and binding sites

J77 · (methylpyridazine piperidine ethyloxyphenyl)ethylacetate · ligand · chains 1, 3
MYR · Myristic acid · ligand · chains 0, 4

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

Pockets

14 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	686	0.79	0.83	90	J77
2	58	0.68	0.96	23	empty
3	144	0.47	0.77	27	empty
4	53	0.41	0.82	19	empty
5	170	0.41	0.73	27	empty

Interfaces

7 interfaces between chains.

1–3 · 3956 Å² buried · 72 hydrogen bonds · protein-protein
1–2 · 2428 Å² buried · 42 hydrogen bonds · protein-protein
2–3 · 1673 Å² buried · 20 hydrogen bonds · protein-protein
1–4 · 1183 Å² buried · 17 hydrogen bonds · protein-protein
3–4 · 853 Å² buried · 15 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 lipid (myristoylation).

Compared structures

1PO2 · Poliovirus (type 1, mahoney) in complex with R77975, an inhibitor of viral replication · the same entry in another collection · chain 1 against 1, 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 P03300
Elsewhere: RCSB PDB 1PO2 · PDBe 1PO2 · UniProt P03300

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