Receptor
PDB id Resolution Class Description Source Keywords
3ZLS 2.5 Å EC: 2.7.12.2 CRYSTAL STRUCTURE OF MEK1 IN COMPLEX WITH FRAGMENT 6 HOMO SAPIENS TRANSFERASE
Ref.: THE USE OF VIRTUAL SCREENING AND DIFFERENTIAL SCANN FLUORIMETRY FOR THE RAPID IDENTIFICATION OF FRAGMEN ACTIVE AGAINST MEK1. BIOORG.MED.CHEM.LETT. V. 23 3620 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
92P A:1383;
Valid;
none;
ic50 = 39.4 uM
176.172 C9 H8 N2 O2 COC(=...
NA A:1384;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E8N 2.5 Å EC: 2.7.12.2 X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) COMPLEXED WITH A POTENT INHIBITOR R DEA119 AND MGATP HOMO SAPIENS PROTEIN KINASE-LIGAND-MGATP COMPLEX RDEA119 RDEA-119 MEK1 MEK1-RDEA119 COMPLEX ACETYLATION ATP-BINDING DISEASE MUTATION KINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERASE TYROSINE-PROTEIN KINASE
Ref.: RDEA119/BAY 869766: A POTENT, SELECTIVE, ALLOSTERIC INHIBITOR OF MEK1/2 FOR THE TREATMENT OF CANCER. CANCER RES. V. 69 6839 2009
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZLY ic50 = 300 uM YSO C8 H6 N4 c1cc(c2c(c....
2 3ZLS ic50 = 39.4 uM 92P C9 H8 N2 O2 COC(=O)c1c....
3 3ZLW ic50 = 198 uM MT8 C13 H15 N O2 C[C@]1(CCN....
4 3ZLX ic50 = 157 uM 5EZ C14 H15 Cl N2 O2 c1c2c(cc(c....
5 1S9J - BBM C16 H13 Br F3 I N2 O4 c1cc(c(cc1....
6 3EQH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 3E8N ic50 = 19 nM VRA C19 H20 F3 I N2 O5 S COc1cc(c(c....
8 3EQG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3ZM4 ic50 = 1.1 uM 22T C13 H13 Cl N2 O2 c1c2c(cc(c....
10 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
11 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
12 3EQC - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
13 3EQI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SLS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3ZLY ic50 = 300 uM YSO C8 H6 N4 c1cc(c2c(c....
3 3ZLS ic50 = 39.4 uM 92P C9 H8 N2 O2 COC(=O)c1c....
4 3ZLW ic50 = 198 uM MT8 C13 H15 N O2 C[C@]1(CCN....
5 3ZLX ic50 = 157 uM 5EZ C14 H15 Cl N2 O2 c1c2c(cc(c....
6 1S9J - BBM C16 H13 Br F3 I N2 O4 c1cc(c(cc1....
7 3EQH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3E8N ic50 = 19 nM VRA C19 H20 F3 I N2 O5 S COc1cc(c(c....
9 3EQG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3ZM4 ic50 = 1.1 uM 22T C13 H13 Cl N2 O2 c1c2c(cc(c....
11 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
12 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
13 3EQC - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
14 3EQI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ALN - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3ZLY ic50 = 300 uM YSO C8 H6 N4 c1cc(c2c(c....
3 3ZLS ic50 = 39.4 uM 92P C9 H8 N2 O2 COC(=O)c1c....
4 3ZLW ic50 = 198 uM MT8 C13 H15 N O2 C[C@]1(CCN....
5 3ZLX ic50 = 157 uM 5EZ C14 H15 Cl N2 O2 c1c2c(cc(c....
6 1S9J - BBM C16 H13 Br F3 I N2 O4 c1cc(c(cc1....
7 3EQH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3E8N ic50 = 19 nM VRA C19 H20 F3 I N2 O5 S COc1cc(c(c....
9 3EQG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3ZM4 ic50 = 1.1 uM 22T C13 H13 Cl N2 O2 c1c2c(cc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 92P; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 92P 1 1
2 7CS 0.555556 0.617021
3 C2Y 0.425926 0.827586
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E8N; Ligand: ATP; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 3e8n.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4O1P ANP 12.9032
2 4H3Q ANP 17.5953
3 4H3P ANP 17.5953
4 2QLU ADE 20.3822
5 4K33 ACP 25.2308
6 5JZJ AN2 28.2828
7 2H8H H8H 28.739
8 6FYL 3NG 29.912
9 3BU5 ATP 30.3922
10 6GIN IR2 30.5648
11 4YMJ 4EJ 32.5658
12 5WNL STU 32.8446
13 5LVP ATP 33.3333
14 6C7Y ADP 33.9161
15 5LPB ADP 35.473
16 4FL3 ANP 35.4839
17 6F3G CJN 36.2712
18 5G1X ADP 36.4912
19 5LXM ADP 36.7491
20 4NST AF3 38.7097
21 1PHK ATP 39.0029
22 3GNI ATP 40.176
23 2WEL K88 40.6728
24 4UX9 ANP 41.0557
25 1U5R ATP 41.0557
26 1O9U ADZ 42.522
27 2VN9 GVD 44.186
28 3SRV S19 44.4043
29 2WQN ADP 44.8387
30 5DBX ANP 45.7317
31 1UNH IXM 47.2603
Pocket No.: 2; Query (leader) PDB : 3E8N; Ligand: ATP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3e8n.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E8N; Ligand: VRA; Similar sites found with APoc: 31
This union binding pocket(no: 3) in the query (biounit: 3e8n.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4O1P ANP 12.9032
2 4H3Q ANP 17.5953
3 4H3P ANP 17.5953
4 2QLU ADE 20.3822
5 4K33 ACP 25.2308
6 5JZJ AN2 28.2828
7 2H8H H8H 28.739
8 6FYL 3NG 29.912
9 3BU5 ATP 30.3922
10 6GIN IR2 30.5648
11 4YMJ 4EJ 32.5658
12 5WNL STU 32.8446
13 5LVP ATP 33.3333
14 6C7Y ADP 33.9161
15 5LPB ADP 35.473
16 4FL3 ANP 35.4839
17 6F3G CJN 36.2712
18 5G1X ADP 36.4912
19 5LXM ADP 36.7491
20 4NST AF3 38.7097
21 1PHK ATP 39.0029
22 3GNI ATP 40.176
23 2WEL K88 40.6728
24 4UX9 ANP 41.0557
25 1U5R ATP 41.0557
26 1O9U ADZ 42.522
27 2VN9 GVD 44.186
28 3SRV S19 44.4043
29 2WQN ADP 44.8387
30 5DBX ANP 45.7317
31 1UNH IXM 47.2603
Pocket No.: 4; Query (leader) PDB : 3E8N; Ligand: VRA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3e8n.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3E8N; Ligand: ATP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3e8n.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3E8N; Ligand: VRA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3e8n.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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