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: 39
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 4O1P ANP 12.9032
3 4H3Q ANP 17.5953
4 4H3P ANP 17.5953
5 2QLU ADE 20.3822
6 4K33 ACP 25.2308
7 6JKM ADP 26.393
8 5JZJ AN2 28.2828
9 2H8H H8H 28.739
10 6FYL 3NG 29.912
11 3BU5 ATP 30.3922
12 6GIN IR2 30.5648
13 1JPA ANP 31.0897
14 5WNL STU 32.8446
15 5LVP ATP 33.3333
16 5LVP ATP 33.3333
17 6C7Y ADP 33.9161
18 5LPB ADP 35.473
19 4FL3 ANP 35.4839
20 6F3G CJN 36.2712
21 5G1X ADP 36.4912
22 5LXM ADP 36.7491
23 4NST AF3 38.7097
24 1PHK ATP 39.0029
25 3GNI ATP 40.176
26 2WEL K88 40.6728
27 4UX9 ANP 41.0557
28 4UX9 ANP 41.0557
29 4UX9 ANP 41.0557
30 4UX9 ANP 41.0557
31 1U5R ATP 41.0557
32 1O9U ADZ 42.522
33 2VN9 GVD 44.186
34 2VN9 GVD 44.186
35 3SRV S19 44.4043
36 2WQN ADP 44.8387
37 5DBX ANP 45.7317
38 5DBX ANP 45.7317
39 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: 39
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 4O1P ANP 12.9032
3 4H3Q ANP 17.5953
4 4H3P ANP 17.5953
5 2QLU ADE 20.3822
6 4K33 ACP 25.2308
7 6JKM ADP 26.393
8 5JZJ AN2 28.2828
9 2H8H H8H 28.739
10 6FYL 3NG 29.912
11 3BU5 ATP 30.3922
12 6GIN IR2 30.5648
13 1JPA ANP 31.0897
14 5WNL STU 32.8446
15 5LVP ATP 33.3333
16 5LVP ATP 33.3333
17 6C7Y ADP 33.9161
18 5LPB ADP 35.473
19 4FL3 ANP 35.4839
20 6F3G CJN 36.2712
21 5G1X ADP 36.4912
22 5LXM ADP 36.7491
23 4NST AF3 38.7097
24 1PHK ATP 39.0029
25 3GNI ATP 40.176
26 2WEL K88 40.6728
27 4UX9 ANP 41.0557
28 4UX9 ANP 41.0557
29 4UX9 ANP 41.0557
30 4UX9 ANP 41.0557
31 1U5R ATP 41.0557
32 1O9U ADZ 42.522
33 2VN9 GVD 44.186
34 2VN9 GVD 44.186
35 3SRV S19 44.4043
36 2WQN ADP 44.8387
37 5DBX ANP 45.7317
38 5DBX ANP 45.7317
39 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: 78
This union binding pocket(no: 5) in the query (biounit: 3e8n.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4O1P ANP 12.9032
2 4O1P ANP 12.9032
3 4O1P ANP 12.9032
4 4O1P ANP 12.9032
5 4H3Q ANP 17.5953
6 4H3P ANP 17.5953
7 4H3P ANP 17.5953
8 2QLU ADE 20.3822
9 4JR7 GNP 23.1672
10 2PVF ACP 24.6334
11 4K33 ACP 25.2308
12 3GQI ACP 25.8065
13 6K3L 3NG 26.3314
14 6JKM ADP 26.393
15 4BFM ANP 26.9461
16 3ORK AGS 27.9743
17 5JZJ AN2 28.2828
18 5JZJ AN2 28.2828
19 3VRY B43 28.739
20 2H8H H8H 28.739
21 6BFN DL1 29.3255
22 6BFN DL1 29.3255
23 6FYL 3NG 29.912
24 4IDT T28 30.0562
25 4IDT T28 30.0562
26 3PLS ANP 30.2013
27 1IR3 ANP 30.3922
28 3BU5 ATP 30.3922
29 6GIN IR2 30.5648
30 3UIM ANP 30.9816
31 1JPA ANP 31.0897
32 4OH4 ANP 31.5315
33 5LPZ ADP 31.6265
34 5WNL STU 32.8446
35 5WNL STU 32.8446
36 5LVP ATP 33.3333
37 5LVP ATP 33.3333
38 5LVP ATP 33.3333
39 5LVP ATP 33.3333
40 2RIO ADP 33.4311
41 2RIO ADP 33.4311
42 6C7Y ADP 33.9161
43 5LPB ADP 35.473
44 4FL3 ANP 35.4839
45 4C2W ANP 35.8423
46 4WNP 3RJ 36.2369
47 4WNP 3RJ 36.2369
48 6F3G CJN 36.2712
49 6F3G CJN 36.2712
50 5L8L ADP 36.4912
51 5G1X ADP 36.4912
52 5AWM ANP 36.6569
53 5LXM ADP 36.7491
54 4NST AF3 38.7097
55 1PHK ATP 39.0029
56 4CFU 2WC 39.2739
57 4BCN T9N 39.6667
58 2WU6 DKI 39.8827
59 3GNI ATP 40.176
60 2WEL K88 40.6728
61 4UX9 ANP 41.0557
62 4UX9 ANP 41.0557
63 4UX9 ANP 41.0557
64 4UX9 ANP 41.0557
65 1U5R ATP 41.0557
66 1U5R ATP 41.0557
67 1U5R ATP 41.0557
68 1O9U ADZ 42.522
69 2VN9 GVD 44.186
70 2VN9 GVD 44.186
71 3SRV S19 44.4043
72 3SRV S19 44.4043
73 2WQN ADP 44.8387
74 5DBX ANP 45.7317
75 5DBX ANP 45.7317
76 1UNH IXM 47.2603
77 1UNH IXM 47.2603
78 6GU6 1QK 48.3444
Pocket No.: 6; Query (leader) PDB : 3E8N; Ligand: VRA; Similar sites found with APoc: 78
This union binding pocket(no: 6) in the query (biounit: 3e8n.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4O1P ANP 12.9032
2 4O1P ANP 12.9032
3 4O1P ANP 12.9032
4 4O1P ANP 12.9032
5 4H3Q ANP 17.5953
6 4H3P ANP 17.5953
7 4H3P ANP 17.5953
8 2QLU ADE 20.3822
9 4JR7 GNP 23.1672
10 2PVF ACP 24.6334
11 4K33 ACP 25.2308
12 3GQI ACP 25.8065
13 6K3L 3NG 26.3314
14 6JKM ADP 26.393
15 4BFM ANP 26.9461
16 3ORK AGS 27.9743
17 5JZJ AN2 28.2828
18 5JZJ AN2 28.2828
19 3VRY B43 28.739
20 2H8H H8H 28.739
21 6BFN DL1 29.3255
22 6BFN DL1 29.3255
23 6FYL 3NG 29.912
24 4IDT T28 30.0562
25 4IDT T28 30.0562
26 3PLS ANP 30.2013
27 1IR3 ANP 30.3922
28 3BU5 ATP 30.3922
29 6GIN IR2 30.5648
30 3UIM ANP 30.9816
31 1JPA ANP 31.0897
32 4OH4 ANP 31.5315
33 5LPZ ADP 31.6265
34 5WNL STU 32.8446
35 5WNL STU 32.8446
36 5LVP ATP 33.3333
37 5LVP ATP 33.3333
38 5LVP ATP 33.3333
39 5LVP ATP 33.3333
40 2RIO ADP 33.4311
41 2RIO ADP 33.4311
42 6C7Y ADP 33.9161
43 5LPB ADP 35.473
44 4FL3 ANP 35.4839
45 4C2W ANP 35.8423
46 4WNP 3RJ 36.2369
47 4WNP 3RJ 36.2369
48 6F3G CJN 36.2712
49 6F3G CJN 36.2712
50 5L8L ADP 36.4912
51 5G1X ADP 36.4912
52 5AWM ANP 36.6569
53 5LXM ADP 36.7491
54 4NST AF3 38.7097
55 1PHK ATP 39.0029
56 4CFU 2WC 39.2739
57 4BCN T9N 39.6667
58 2WU6 DKI 39.8827
59 3GNI ATP 40.176
60 2WEL K88 40.6728
61 4UX9 ANP 41.0557
62 4UX9 ANP 41.0557
63 4UX9 ANP 41.0557
64 4UX9 ANP 41.0557
65 1U5R ATP 41.0557
66 1U5R ATP 41.0557
67 1U5R ATP 41.0557
68 1O9U ADZ 42.522
69 2VN9 GVD 44.186
70 2VN9 GVD 44.186
71 3SRV S19 44.4043
72 3SRV S19 44.4043
73 2WQN ADP 44.8387
74 5DBX ANP 45.7317
75 5DBX ANP 45.7317
76 1UNH IXM 47.2603
77 1UNH IXM 47.2603
78 6GU6 1QK 48.3444
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