Receptor
PDB id Resolution Class Description Source Keywords
5VD0 2.13 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WIT HOMO SAPIENS KINASE DOMAIN CELL CYCLE TYROSINE- AND THREONINE-SPECIFIC MEMBRANE-ASSOCIATED PROTEIN KINASE TRANSFERASE INHIBITORTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF WEE KINASES FUNCTIONALITY AND INACTIVATION BY DIVERSE SMALL MOLECULE INHIBITORS. J. MED. CHEM. V. 60 7863 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:402;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
8X7 A:401;
Valid;
none;
Kd = 324 nM
500.595 C27 H32 N8 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VCV 1.92 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WIT DASATINIB HOMO SAPIENS KINASE DOMAIN CELL CYCLE TYROSINE- AND THREONINE-SPECIFIC MEMBRANE-ASSOCIATED PROTEIN KINASE TRANSFERASE INHIBITORTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF WEE KINASES FUNCTIONALITY AND INACTIVATION BY DIVERSE SMALL MOLECULE INHIBITORS. J. MED. CHEM. V. 60 7863 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5VCZ Kd = 444 nM XZN C26 H29 Cl2 N5 O3 CN1CCN(CC1....
2 5VD1 Kd = 990 nM P48 C25 H32 N8 O CC1(Cc2cnc....
3 5VCV Kd = 150 nM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
4 5VD0 Kd = 324 nM 8X7 C27 H32 N8 O2 CC(C)(c1cc....
5 5VCW Kd = 1105 nM 93J C24 H23 Cl F N5 O2 CCOc1cc2c(....
6 5VD3 Kd = 2817 nM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
7 5VCY Kd = 270 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5VCZ Kd = 444 nM XZN C26 H29 Cl2 N5 O3 CN1CCN(CC1....
2 5VD1 Kd = 990 nM P48 C25 H32 N8 O CC1(Cc2cnc....
3 5VCV Kd = 150 nM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
4 5VD0 Kd = 324 nM 8X7 C27 H32 N8 O2 CC(C)(c1cc....
5 5VCW Kd = 1105 nM 93J C24 H23 Cl F N5 O2 CCOc1cc2c(....
6 5VD3 Kd = 2817 nM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
7 5VCY Kd = 270 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 5VCZ Kd = 444 nM XZN C26 H29 Cl2 N5 O3 CN1CCN(CC1....
2 5VD1 Kd = 990 nM P48 C25 H32 N8 O CC1(Cc2cnc....
3 5VCV Kd = 150 nM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
4 5VD0 Kd = 324 nM 8X7 C27 H32 N8 O2 CC(C)(c1cc....
5 5VCW Kd = 1105 nM 93J C24 H23 Cl F N5 O2 CCOc1cc2c(....
6 5VD3 Kd = 2817 nM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
7 5VCY Kd = 270 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8X7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8X7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8X7; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VCV; Ligand: 1N1; Similar sites found with APoc: 37
This union binding pocket(no: 1) in the query (biounit: 5vcv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 8.36013
2 2H8H H8H 22.1865
3 1U59 STU 22.9965
4 3BU5 ATP 23.2026
5 2WU6 DKI 26.045
6 6FYV 3NG 27.0096
7 5X8I SQZ 27.3312
8 6G33 5ID 27.3312
9 6G33 5ID 27.3312
10 5LPZ ADP 27.6527
11 4OH4 ANP 27.6527
12 3IOK 1P6 28.9389
13 5LPB ADP 29.0541
14 2PVF ACP 31.1897
15 2ZV2 609 31.2081
16 1UNH IXM 31.5068
17 1UNH IXM 31.5068
18 3O0G 3O0 31.5068
19 3SRV S19 31.769
20 3SRV S19 31.769
21 5MJA 7O3 32.7869
22 4NM5 ADP 36.3344
23 3VRY B43 37.9421
24 5H2U 1N1 39.7004
25 2VN9 GVD 40.5316
26 2VN9 GVD 40.5316
27 4CFU 2WC 40.5941
28 4CFU 2WC 40.5941
29 6GUE FB8 40.7285
30 4BCN T9N 41
31 4BCN T9N 41
32 1U5R ATP 42.7653
33 1U5R ATP 42.7653
34 2HK5 1BM 42.963
35 2A19 ANP 43.662
36 2V7O DRN 45.0161
37 5VC5 96M 49.1349
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