Receptor
PDB id Resolution Class Description Source Keywords
6XJK 2.02 Å EC: 2.7.10.2 JAK2 JH2 IN COMPLEX WITH JAK067 HOMO SAPIENS PSEUDOKINASE DOMAIN INHIBITOR COMPLEX TRANSFERASE TRANSFINHIBITOR COMPLEX
Ref.: EXPLICIT REPRESENTATION OF CATION-PI INTERACTIONS I FIELDS WITH 1/R4 NONBONDED TERMS. J CHEM THEORY COMPUT V. 16 7184 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
V4D A:901;
 Valid;
 none;
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397.411 C17 H15 N7 O3 S c1cc(...
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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 (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 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 6G3C - EKT C20 H25 F2 N5 O2 CC(C)CCN1c....
4 4FVR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 6XJK - V4D C17 H15 N7 O3 S c1cc(ccc1N....
6 5I4N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5UT5 - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
8 4FVQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 5UT0 - 35R C19 H23 N7 O2 c1cc2c(cc1....
10 5UT6 Kd = 57.3 uM 8MY C15 H13 N7 O c1cc(ccc1C....
11 5UT2 - 3YT C19 H23 N9 O c1cc(cc(c1....
12 5UT3 - IK1 C12 H11 N3 O2 S c1ccc(cc1)....
13 5UT1 - 7DZ C19 H23 F2 N5 O2 C[C@H]1C(=....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 6G3C - EKT C20 H25 F2 N5 O2 CC(C)CCN1c....
4 4FVR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 6XJK - V4D C17 H15 N7 O3 S c1cc(ccc1N....
6 5I4N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5UT5 - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
8 4FVQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 5UT0 - 35R C19 H23 N7 O2 c1cc2c(cc1....
10 5UT6 Kd = 57.3 uM 8MY C15 H13 N7 O c1cc(ccc1C....
11 5UT2 - 3YT C19 H23 N9 O c1cc(cc(c1....
12 5UT3 - IK1 C12 H11 N3 O2 S c1ccc(cc1)....
13 5UT1 - 7DZ C19 H23 F2 N5 O2 C[C@H]1C(=....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 6G3C - EKT C20 H25 F2 N5 O2 CC(C)CCN1c....
4 4FVR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 6XJK - V4D C17 H15 N7 O3 S c1cc(ccc1N....
6 5I4N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5UT5 - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
8 4FVQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 5UT0 - 35R C19 H23 N7 O2 c1cc2c(cc1....
10 5UT6 Kd = 57.3 uM 8MY C15 H13 N7 O c1cc(ccc1C....
11 5UT2 - 3YT C19 H23 N9 O c1cc(cc(c1....
12 5UT3 - IK1 C12 H11 N3 O2 S c1ccc(cc1)....
13 5UT1 - 7DZ C19 H23 F2 N5 O2 C[C@H]1C(=....
14 4WOV ic50 = 72 nM 3SM C19 H21 N7 O2 CNc1c2c(c3....
15 6NSL ic50 = 90 nM KZJ C23 H20 N8 O2 CNc1cc(nn2....
16 6NZP ic50 = 0.2 nM LB7 C20 H22 N8 O3 CNC(=O)c1c....
17 6NZF ic50 = 0.00092 uM L91 C19 H18 F N5 O3 S CNC(=O)c1c....
18 6NZE ic50 = 0.0013 uM L8Y C19 H17 F N6 O2 CNC(=O)c1c....
19 6NZQ ic50 = 0.3 nM LB4 C27 H26 F N7 O3 Cc1cc(ncc1....
20 5C03 Kd = 15 uM AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: V4D; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 V4D 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: V4D; Similar ligands found: 7
No: Ligand Similarity coefficient
1 NHI 0.9056
2 0BY 0.8927
3 C1W 0.8891
4 IB1 0.8889
5 ZZF 0.8750
6 0C7 0.8721
7 W80 0.8616
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: 8
This union binding pocket(no: 1) in the query (biounit: 5usz.bio1) has 29 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 1JPA ANP 45.3287
8 1BYG STU 45.6835
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