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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(...
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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 6 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 with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 3rz3.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3RF4 FUN None
2 2AE2 PTO 1.63934
3 2AE2 NAP 1.63934
4 3ZJX BOG 3.27869
5 1IUP ALQ 3.27869
6 3TAY MN0 3.68098
7 4OYA 1VE 3.82514
8 5OLK DTP 3.82514
9 3CQD ATP 3.82514
10 1WNB BTL 3.83838
11 3NBC LAT 4.05405
12 5NM7 GLY 4.13534
13 2QE0 NAP 4.37158
14 2WLG SOP 4.37158
15 5L2R MLA 4.91803
16 3O5N BR0 5.35714
17 3VSS FRU 5.46448
18 6EWZ APC 5.46448
19 3ICC NAP 5.46448
20 4RYV ZEA 5.80645
21 1VMK GUN 6.01093
22 5L13 6ZE 6.01093
23 1KNM LAT 6.15385
24 4WCX MET 6.55738
25 4ZGR NGA GAL 6.55738
26 2WOX NDP 6.55738
27 6GVZ CHO 6.55738
28 4OUJ LBT 7.10383
29 5KF6 NAD 7.10383
30 2GNK ATP 7.14286
31 1C9K 5GP 7.22222
32 2ABS ACP 7.65027
33 1GJW GLC 7.65027
34 1AE1 NAP 7.65027
35 3KO0 TFP 7.92079
36 4LO2 GAL BGC 8.19672
37 1GTE IUR 8.19672
38 1GTE FMN 8.19672
39 4AF5 CIT 8.74317
40 1SBR VIB 8.74317
41 4KXL 6C6 9.21053
42 4ZUL UN1 9.28962
43 4OWK NGA 9.42029
44 3BIB PSF 10.3448
45 3PE2 E1B 10.3825
46 4LHD GLY 10.3825
47 2ZQO NGA 10.7692
48 4GLW NMN 11.4754
49 5THQ NDP 12.0219
50 3AJ6 NGA 13.1148
51 3BP1 GUN 13.6612
52 5V1B 8UY 14.2077
53 3GCM 5GP 17.0732
Pocket No.: 2; Query (leader) PDB : 3RZ3; Ligand: U94; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3rz3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6GNO XDI 1.48148
2 5HES 032 2.73224
3 5X3R 7Y3 2.73224
4 1DB1 VDX 3.27869
5 5CX8 TG6 3.27869
6 3KDU NKS 3.27869
7 2CIX CEJ 4.37158
8 2CJU PHX 5.78512
9 6CI9 NAP 6.01093
10 4MRP GSH 6.55738
11 3DJF BC3 6.55738
12 3OTX AP5 7.10383
13 3ROE THM 7.10383
14 3E7S AT2 7.65027
15 4GDX GLU 8.19672
16 4LOC OXM 10.3825
17 3CBC DBS 12.5683
18 1MID LAP 13.1868
19 1ZX5 LFR 14.2077
20 3A75 GLU 15.847
Pocket No.: 3; Query (leader) PDB : 3RZ3; Ligand: U94; Similar sites found with APoc: 12
This union binding pocket(no: 3) in the query (biounit: 3rz3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4XDA ADP 3.27869
2 3LOO B4P 4.37158
3 3C88 ARG ARG GLY CYS NH2 4.37158
4 1KRR ACO 4.91803
5 5FFF NAP 4.91803
6 5FEU NAP 4.91803
7 6CC0 EWM 4.91803
8 4ONC 40B 4.92958
9 4CQM NAP 6.55738
10 5T63 ALA ALA ALA ALA 6.55738
11 4DO1 ANN 7.65027
12 1XVB BHL 8.74317
Pocket No.: 4; Query (leader) PDB : 3RZ3; Ligand: U94; Similar sites found with APoc: 17
This union binding pocket(no: 4) in the query (biounit: 3rz3.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5L2M 6ZY 2.73224
2 5AWQ GLC GLC 4.37158
3 5TQZ GLC 4.66667
4 6BVI EC4 4.91803
5 6BVL EBY 4.91803
6 5X7Q GLC GLC 5.46448
7 2D3N GLC GLC GLC 7.65027
8 2D24 XYS XYS 7.65027
9 4G9N NGA 7.69231
10 1Q3P GLU ALA GLN THR ARG LEU 8.25688
11 3WH2 FLC 11.5646
12 2J3M PRI 12.0219
13 3KIF GDL 13.2075
14 1KY8 NAP 16.9399
15 3HB5 NAP 20.2186
16 2VAR AMP 20.2186
17 5KK4 44E 27.0833
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