Receptor
PDB id Resolution Class Description Source Keywords
3RZ3 2.3 Å EC: 6.3.2.19 HUMAN CDC34 E2 IN COMPLEX WITH CC0651 INHIBITOR HOMO SAPIENS UBIQUITIN CONJUGATING ENZYME DOMAIN E2 DOMAIN LIGASE-LIGASINHIBITOR COMPLEX
Ref.: AN ALLOSTERIC INHIBITOR OF THE HUMAN CDC34 UBIQUITI CONJUGATING ENZYME CELL(CAMBRIDGE,MASS.) V. 145 1075 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
U94 A:1;
B:1;
C:1;
D:1;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 1.72 uM
442.29 C20 H21 Cl2 N O6 COCC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RZ3 2.3 Å EC: 6.3.2.19 HUMAN CDC34 E2 IN COMPLEX WITH CC0651 INHIBITOR HOMO SAPIENS UBIQUITIN CONJUGATING ENZYME DOMAIN E2 DOMAIN LIGASE-LIGASINHIBITOR COMPLEX
Ref.: AN ALLOSTERIC INHIBITOR OF THE HUMAN CDC34 UBIQUITI CONJUGATING ENZYME CELL(CAMBRIDGE,MASS.) V. 145 1075 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3RZ3 ic50 = 1.72 uM U94 C20 H21 Cl2 N O6 COCC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3RZ3 ic50 = 1.72 uM U94 C20 H21 Cl2 N O6 COCC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3RZ3 ic50 = 1.72 uM U94 C20 H21 Cl2 N O6 COCC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U94; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 U94 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RZ3; Ligand: U94; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 3rz3.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZJX BOG 0.005738 0.42953 3.27869
2 4OYA 1VE 0.02729 0.42222 3.82514
3 2QE0 NAP 0.02024 0.41479 4.37158
4 4RYV ZEA 0.005019 0.42004 5.80645
5 4WCX MET 0.00701 0.42714 6.55738
6 4ZGR NGA GAL 0.02167 0.40363 6.55738
7 4OUJ LBT 0.005796 0.43648 7.10383
8 1AE1 NAP 0.01308 0.41709 7.65027
9 3KO0 TFP 0.01425 0.40503 7.92079
10 4LO2 GAL BGC 0.006485 0.4352 8.19672
11 4OWK NGA 0.01946 0.40333 9.42029
12 3BIB PSF 0.01685 0.41378 10.3448
13 2ZQO NGA 0.0182 0.40904 10.7692
14 4ZOM 4Q3 0.01573 0.41738 11.4754
15 5THQ NDP 0.006411 0.4285 12.0219
16 3AJ6 NGA 0.009254 0.4246 13.1148
17 5V1B 8UY 0.01225 0.41045 14.2077
18 3GCM 5GP 0.008977 0.44992 17.0732
Pocket No.: 2; Query (leader) PDB : 3RZ3; Ligand: U94; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 3rz3.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DB1 VDX 0.01802 0.40914 3.27869
2 5CX8 TG6 0.01653 0.4067 3.27869
3 3KDU NKS 0.03474 0.40021 3.27869
4 2CJU PHX 0.02283 0.40162 5.78512
5 3DJF BC3 0.01301 0.40535 6.55738
6 3OTX AP5 0.01797 0.41032 7.10383
7 4GDX GLU 0.01851 0.40568 8.19672
Pocket No.: 3; Query (leader) PDB : 3RZ3; Ligand: U94; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 3rz3.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AE2 NAP 0.02263 0.41582 1.63934
2 3LOO B4P 0.008411 0.43268 4.37158
Pocket No.: 4; Query (leader) PDB : 3RZ3; Ligand: U94; Similar sites found: 5
This union binding pocket(no: 4) in the query (biounit: 3rz3.bio4) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CQD ATP 0.02884 0.40426 3.82514
2 5AWQ GLC GLC 0.005352 0.43525 4.37158
3 5L2R MLA 0.00829 0.4221 4.91803
4 2D24 XYS XYS 0.01971 0.40464 7.65027
5 2J3M PRI 0.01407 0.40374 12.0219
Feedback