Receptor
PDB id Resolution Class Description Source Keywords
4WOV 1.8 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DO COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(MET3 ,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,111 -YL]PYRIDIN-2-YL}METHY L)ACETAMIDE HOMO SAPIENS KINASE TYK2 PSEUDOKINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: TYROSINE KINASE 2-MEDIATED SIGNAL TRANSDUCTION IN T LYMPHOCYTES IS BLOCKED BY PHARMACOLOGICAL STABILIZA ITS PSEUDOKINASE DOMAIN. J.BIOL.CHEM. V. 290 11061 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3SM B:901;
A:901;
Valid;
Valid;
none;
none;
ic50 = 72 nM
379.416 C19 H21 N7 O2 CNc1c...
SO4 A:903;
B:902;
B:904;
A:902;
B:903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WOV 1.8 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DO COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(MET3 ,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,111 -YL]PYRIDIN-2-YL}METHY L)ACETAMIDE HOMO SAPIENS KINASE TYK2 PSEUDOKINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: TYROSINE KINASE 2-MEDIATED SIGNAL TRANSDUCTION IN T LYMPHOCYTES IS BLOCKED BY PHARMACOLOGICAL STABILIZA ITS PSEUDOKINASE DOMAIN. J.BIOL.CHEM. V. 290 11061 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4WOV ic50 = 72 nM 3SM C19 H21 N7 O2 CNc1c2c(c3....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4WOV ic50 = 72 nM 3SM C19 H21 N7 O2 CNc1c2c(c3....
2 5C03 Kd = 15 uM AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5UT4 Kd = 42 uM DQX C27 H28 F2 N6 O c1cc(c2c(c....
2 5USZ Kd = 106 nM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
3 4FVR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 5I4N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 5UT5 - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
6 4FVQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5UT0 - 35R C19 H23 N7 O2 c1cc2c(cc1....
8 5UT6 Kd = 57.3 uM 8MY C15 H13 N7 O c1cc(ccc1C....
9 5UT2 - 3YT C19 H23 N9 O c1cc(cc(c1....
10 5UT3 - IK1 C12 H11 N3 O2 S c1ccc(cc1)....
11 5UT1 - 7DZ C19 H23 F2 N5 O2 C[C@H]1C(=....
12 4WOV ic50 = 72 nM 3SM C19 H21 N7 O2 CNc1c2c(c3....
13 5C03 Kd = 15 uM AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3SM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3SM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WOV; Ligand: 3SM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4wov.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WOV; Ligand: 3SM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4wov.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4WOV; Ligand: 3SM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4wov.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4WOV; Ligand: 3SM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4wov.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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