Ligand ID: 2PP


Drugbank ID:
DB00313
(Valproic Acid)


Indication:
For treatment and management of seizure disorders, mania, and prophylactic treatment of migraine headache. In epileptics, valproic acid is used to control absence seizures, tonic-clonic seizures (grand mal), complex partial seizures, and the seizures associated with Lennox-Gastaut syndrome.

Get human targets for 2PP in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '2PP' AND SARS-COV-2 / COVID-19 STRUCTURES

1) User may click on the DrReposER ID (the first column) to get information on the binding sites and drug molecule.
2) Click View (the second last column) to view matched residues and superposition in the NGL viewer (upper right part).
3) User may also click on the Dock (the last column) to get script for molecular docking in UCSF Chimera throuh AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 View Interface RMSD Seq.
Identity (%)		 HETATM Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		6m71 NSP12
(SARS-CoV-2)		4 / 6
LEU A 869
GLU A 811
ASP A 833
PRO A 834
1.62A14.53
2.05
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		6m71 NSP12
(SARS-CoV-2)		4 / 6
LEU A 630
ILE A 632
GLU A 350
PRO A 627
1.73A14.53
2.05
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		4 / 6
ILE B 980
GLU B 988
ASP B 985
PRO B 986
1.38A11.13
1.46
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		6woj REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 6
LEU B 109
ILE B 106
GLU A 104
ASP B 135
1.58A19.49
8.44
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 6
LEU B 164
GLU A  25
ASP B 135
PRO B 136
1.72A19.13
8.44
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 6
LEU B 126
GLU A  25
ASP B 135
PRO B 136
1.65A19.13
8.44
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		7btf NSP12
(SARS-CoV-2)		4 / 6
LEU A 630
ILE A 632
GLU A 350
PRO A 627
1.78A14.53
2.05
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		7bv1 NSP12
(SARS-CoV-2)		4 / 6
LEU A 630
ILE A 632
GLU A 350
PRO A 627
1.68A14.41
2.05
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1DIT_P_2PPP1_1
(ALPHA-THROMBIN
PEPTIDE INHIBITOR
CVS995)		7bv2 NSP12
(SARS-CoV-2)		4 / 6
LEU A 630
ILE A 632
GLU A 350
PRO A 627
1.75A14.41
2.05
None