Receptor
PDB id Resolution Class Description Source Keywords
5UT0 2.1 Å EC: 2.7.10.2 JAK2 JH2 IN COMPLEX WITH AT9283 HOMO SAPIENS PSEUDOKINASE DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPL
Ref.: IDENTIFICATION AND CHARACTERIZATION OF JAK2 PSEUDOK DOMAIN SMALL MOLECULE BINDERS. ACS MED CHEM LETT V. 8 618 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:904;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:901;
A:902;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
35R A:903;
Valid;
none;
submit data
381.432 C19 H23 N7 O2 c1cc2...
DMS A:905;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5USZ 2.1 Å EC: 2.7.10.2 JAK2 JH2 IN COMPLEX WITH JNJ-7706621 HOMO SAPIENS PSEUDOKINASE DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPL
Ref.: IDENTIFICATION AND CHARACTERIZATION OF JAK2 PSEUDOK DOMAIN SMALL MOLECULE BINDERS. ACS MED CHEM LETT V. 8 618 2017
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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(=....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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(=....
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: 35R; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 35R 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5USZ; Ligand: SKE; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 5usz.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5LPB ADP 34.6021
2 4BCM T7Z 36.6782
3 3DAK ANP 36.6782
4 6F3G CJN 38.7543
5 5WNL STU 41.5225
6 1JPA ANP 45.3287
7 1BYG STU 45.6835
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