Receptor
PDB id Resolution Class Description Source Keywords
3DU8 2.2 Å EC: 2.7.11.26 CRYSTAL STRUCTURE OF GSK-3 BETA IN COMPLEX WITH NMS-869553A HOMO SAPIENS PROTEIN KINASE ALTERNATIVE SPLICING ATP-BINDING NUCLEOTIDBINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERASE
Ref.: FIRST CDC7 KINASE INHIBITORS: PYRROLOPYRIDINONES AS AND ORALLY ACTIVE ANTITUMOR AGENTS. 2. LEAD DISCOVE J.MED.CHEM. V. 52 293 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
553 A:553;
B:553;
Valid;
Valid;
none;
none;
ic50 = 0.146 uM
275.282 C13 H14 F N5 O c1cnc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JLD 2.35 Å EC: 2.7.11.26 EXTREMELY TIGHT BINDING OF RUTHENIUM COMPLEX TO GLYCOGEN SYN KINASE 3 HOMO SAPIENS WNT SIGNALING PATHWAY SERINE/THREONINE-PROTEIN KINASE RUTHGLYCOGEN SYNTHASE KINASE PICOMOLAR NUCLEOTIDE-BINDING ALTSPLICING KINASE TRANSFERASE ATP-BINDING PHOSPHOPROTEIN
Ref.: EXTREMELY TIGHT BINDING OF A RUTHENIUM COMPLEX TO G SYNTHASE KINASE 3. CHEMBIOCHEM V. 9 2933 2008
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PTE ic50 = 74 nM 2WF C18 H15 N3 O c1cc(cc2c1....
2 1PYX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1Q5K Ki = 38 nM TMU C12 H12 N4 O4 S COc1ccc(cc....
4 3I4B Ki = 7 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
5 1Q3D ic50 = 15 nM STU C28 H26 N4 O3 C[C@@]12[C....
6 1J1B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 1Q3W ic50 = 4 nM ATU C16 H11 N3 O3 c1ccc2c(c1....
8 5KPK ic50 = 0.005 uM 6VK C22 H25 N3 O C[C@@]1(c2....
9 1R0E - DFN C22 H20 F N3 O4 Cn1cc(c2c1....
10 4PTG ic50 = 5.9 nM 2WG C15 H15 N5 O3 COc1c(cnc(....
11 2JLD ic50 < 0.04 nM AG1 C27 H17 F N4 O7 Ru C[C@@H](C(....
12 4ACC Ki = 20 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
13 6TCU ic50 = 0.018 uM N1Q C23 H26 F2 N4 O2 COCCN1CCC(....
14 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
15 6AE3 Kd = 0.0000666 M MRI C15 H10 O7 c1cc(c(cc1....
16 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6V6L ic50 = 8 nM QQA C23 H25 Cl2 N8 O3 CN1CCN(C(=....
18 6HK3 Kd = 31.4 nM G8B C23 H26 N6 O4 S CN1CCN(CC1....
19 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
20 6Y9S ic50 = 0.072 uM OHK C22 H26 N4 O3 CC(C)Oc1cc....
21 5K5N ic50 = 9 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
22 6HK4 Kd = 2.81 nM G8E C20 H20 N6 O4 S c1cc(cnc1)....
23 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4PTE ic50 = 74 nM 2WF C18 H15 N3 O c1cc(cc2c1....
2 1PYX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1Q5K Ki = 38 nM TMU C12 H12 N4 O4 S COc1ccc(cc....
4 3I4B Ki = 7 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
5 1Q3D ic50 = 15 nM STU C28 H26 N4 O3 C[C@@]12[C....
6 1J1B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 1Q3W ic50 = 4 nM ATU C16 H11 N3 O3 c1ccc2c(c1....
8 5KPK ic50 = 0.005 uM 6VK C22 H25 N3 O C[C@@]1(c2....
9 1R0E - DFN C22 H20 F N3 O4 Cn1cc(c2c1....
10 4PTG ic50 = 5.9 nM 2WG C15 H15 N5 O3 COc1c(cnc(....
11 2JLD ic50 < 0.04 nM AG1 C27 H17 F N4 O7 Ru C[C@@H](C(....
12 4ACC Ki = 20 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
13 6TCU ic50 = 0.018 uM N1Q C23 H26 F2 N4 O2 COCCN1CCC(....
14 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
15 6AE3 Kd = 0.0000666 M MRI C15 H10 O7 c1cc(c(cc1....
16 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6V6L ic50 = 8 nM QQA C23 H25 Cl2 N8 O3 CN1CCN(C(=....
18 6HK3 Kd = 31.4 nM G8B C23 H26 N6 O4 S CN1CCN(CC1....
19 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
20 6Y9S ic50 = 0.072 uM OHK C22 H26 N4 O3 CC(C)Oc1cc....
21 5K5N ic50 = 9 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
22 6HK4 Kd = 2.81 nM G8E C20 H20 N6 O4 S c1cc(cnc1)....
23 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
24 6Y9R ic50 = 0.009 uM OH8 C25 H33 N5 O3 CC(C)Oc1cc....
25 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
26 3GB2 ic50 = 34 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4PTE ic50 = 74 nM 2WF C18 H15 N3 O c1cc(cc2c1....
2 1PYX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 1Q5K Ki = 38 nM TMU C12 H12 N4 O4 S COc1ccc(cc....
4 3I4B Ki = 7 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
5 1Q3D ic50 = 15 nM STU C28 H26 N4 O3 C[C@@]12[C....
6 1J1B - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
7 1Q3W ic50 = 4 nM ATU C16 H11 N3 O3 c1ccc2c(c1....
8 5KPK ic50 = 0.005 uM 6VK C22 H25 N3 O C[C@@]1(c2....
9 1R0E - DFN C22 H20 F N3 O4 Cn1cc(c2c1....
10 4PTG ic50 = 5.9 nM 2WG C15 H15 N5 O3 COc1c(cnc(....
11 2JLD ic50 < 0.04 nM AG1 C27 H17 F N4 O7 Ru C[C@@H](C(....
12 4ACC Ki = 20 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
13 6TCU ic50 = 0.018 uM N1Q C23 H26 F2 N4 O2 COCCN1CCC(....
14 3DU8 ic50 = 0.146 uM 553 C13 H14 F N5 O c1cnc(nc1c....
15 6AE3 Kd = 0.0000666 M MRI C15 H10 O7 c1cc(c(cc1....
16 1J1C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6V6L ic50 = 8 nM QQA C23 H25 Cl2 N8 O3 CN1CCN(C(=....
18 6HK3 Kd = 31.4 nM G8B C23 H26 N6 O4 S CN1CCN(CC1....
19 5HLP ic50 = 0.054 uM 65A C20 H21 N3 O2 Cc1c2c(c3c....
20 6Y9S ic50 = 0.072 uM OHK C22 H26 N4 O3 CC(C)Oc1cc....
21 5K5N ic50 = 9 nM 6QH C16 H16 Cl N5 O3 COc1ccc(cc....
22 6HK4 Kd = 2.81 nM G8E C20 H20 N6 O4 S c1cc(cnc1)....
23 1Q41 ic50 = 22 nM IXM C16 H11 N3 O2 c1ccc2c(c1....
24 6Y9R ic50 = 0.009 uM OH8 C25 H33 N5 O3 CC(C)Oc1cc....
25 3F7Z ic50 = 65 nM 34O C17 H13 F N2 O4 S COc1ccc(cc....
26 3GB2 ic50 = 34 nM G3B C18 H14 N2 O3 S Cc1nnc(o1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 553; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 553 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 553; Similar ligands found: 103
No: Ligand Similarity coefficient
1 ZRL 0.9296
2 LU2 0.9270
3 8HH 0.9263
4 6B5 0.9258
5 7LU 0.9202
6 NU3 0.9180
7 IK1 0.9167
8 57D 0.9161
9 6TJ 0.9137
10 AGI 0.9102
11 041 0.9070
12 7NU 0.9068
13 QUE 0.9058
14 BZC 0.9058
15 CMG 0.9046
16 DFL 0.9045
17 NAR 0.9042
18 B4L 0.9038
19 ZRK 0.9035
20 MT6 0.9031
21 1AV 0.9022
22 244 0.9012
23 0SY 0.9002
24 2QU 0.8990
25 509 0.8989
26 CWE 0.8970
27 3Q0 0.8970
28 4F8 0.8966
29 DFV 0.8963
30 KMP 0.8960
31 DDC 0.8957
32 6F3 0.8955
33 6BK 0.8952
34 SAK 0.8950
35 J8G 0.8942
36 SNJ 0.8928
37 K4T 0.8922
38 6FX 0.8921
39 AVX 0.8913
40 7G2 0.8908
41 TVC 0.8908
42 8M5 0.8904
43 56N 0.8903
44 B98 0.8898
45 H32 0.8897
46 53X 0.8889
47 Q92 0.8888
48 GAL PHB 0.8884
49 L3L 0.8881
50 V2Z 0.8877
51 AJ4 0.8876
52 MR4 0.8875
53 47V 0.8870
54 MHD GAL 0.8869
55 NE2 0.8865
56 IIH 0.8860
57 IRH 0.8860
58 OUA 0.8853
59 G54 0.8853
60 DH2 0.8845
61 MR5 0.8838
62 OUG 0.8835
63 MR6 0.8816
64 5P3 0.8812
65 DNQ 0.8803
66 6NZ 0.8803
67 4K2 0.8792
68 AHR AHR 0.8784
69 694 0.8783
70 PCQ 0.8779
71 2QV 0.8778
72 CNI 0.8775
73 HKK 0.8770
74 15Q 0.8765
75 6JP 0.8756
76 DQH 0.8750
77 4R0 0.8749
78 6QT 0.8739
79 OT4 0.8717
80 3DE 0.8713
81 EDZ 0.8692
82 MMA XYP 0.8687
83 K75 0.8687
84 4G2 0.8675
85 UN4 0.8672
86 RGG 0.8667
87 5KN 0.8663
88 GLC GAL 0.8661
89 7D0 0.8658
90 AQ1 0.8657
91 9XZ 0.8653
92 S0J 0.8647
93 6H2 0.8647
94 IRG 0.8643
95 GAT 0.8639
96 7FZ 0.8631
97 5B2 0.8629
98 4L2 0.8628
99 4FY 0.8601
100 BGC GAL 0.8601
101 GQZ 0.8585
102 AH3 0.8563
103 LI4 0.8555
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JLD; Ligand: AG1; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 2jld.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2YAB AMP 28.8089
2 3HZT J60 30.2381
3 4X7Q 3YR 30.4487
4 4X7Q 3YR 30.4487
5 5DBX ANP 31.4024
6 5DBX ANP 31.4024
7 3TXO 07U 32.2946
8 6P5S 3NG 32.5641
9 3KN5 ANP 33.2308
10 6QF4 ADP 33.3333
11 3DAK ANP 34.4828
12 5AX9 4KT 34.7403
13 2A19 ANP 36.6197
14 3M2W L8I 40.1338
15 3CY2 MB9 40.4459
16 6QAV HVH 42.1429
17 6QAV HVH 42.1429
18 2VN9 GVD 42.1927
19 6FYV 3NG 42.73
20 4IZY 1J2 43.6314
21 1PHK ATP 44.9664
22 5LVP ATP 46.9453
23 5LVP ATP 46.9453
24 4H3P ANP 48.0663
Pocket No.: 2; Query (leader) PDB : 2JLD; Ligand: AG1; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 2jld.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2YAB AMP 28.8089
2 6VRF ADP 29.097
3 3HZT J60 30.2381
4 4X7Q 3YR 30.4487
5 4X7Q 3YR 30.4487
6 5DBX ANP 31.4024
7 5DBX ANP 31.4024
8 4N70 2HX 32.0122
9 3TXO 07U 32.2946
10 6P5S 3NG 32.5641
11 3KN5 ANP 33.2308
12 6QF4 ADP 33.3333
13 3DAK ANP 34.4828
14 5AX9 4KT 34.7403
15 2A19 ANP 36.6197
16 3M2W L8I 40.1338
17 3CY2 MB9 40.4459
18 6QAV HVH 42.1429
19 6QAV HVH 42.1429
20 2VN9 GVD 42.1927
21 6FYV 3NG 42.73
22 4IZY 1J2 43.6314
23 1PHK ATP 44.9664
24 5LVP ATP 46.9453
25 5LVP ATP 46.9453
26 4H3P ANP 48.0663
Pocket No.: 3; Query (leader) PDB : 2JLD; Ligand: ALA GLY GLY ALA ALA ALA ALA ALA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2jld.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2JLD; Ligand: AG1; Similar sites found with APoc: 51
This union binding pocket(no: 4) in the query (biounit: 2jld.bio3) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 3V8S 0HD 27.561
2 3V8S 0HD 27.561
3 3V8S 0HD 27.561
4 3V8S 0HD 27.561
5 6JKM ADP 28.4457
6 2YAB AMP 28.8089
7 6VRF ADP 29.097
8 3HZT J60 30.2381
9 4X7Q 3YR 30.4487
10 4X7Q 3YR 30.4487
11 4JR7 GNP 31.016
12 5DBX ANP 31.4024
13 5DBX ANP 31.4024
14 4N70 2HX 32.0122
15 3TXO 07U 32.2946
16 3TXO 07U 32.2946
17 6P5S 3NG 32.5641
18 5IZF 6J9 AZ1 DAR ACA DAR NH2 33.0484
19 3KN5 ANP 33.2308
20 3KN5 ANP 33.2308
21 6QF4 ADP 33.3333
22 4OTH DRN 33.7243
23 3DAK ANP 34.4828
24 3DAK ANP 34.4828
25 3DAK ANP 34.4828
26 3GGF GVD 34.5515
27 5AX9 4KT 34.7403
28 2A19 ANP 36.6197
29 4YZN 4K5 38.3275
30 3HMO STU 38.5965
31 3HMO STU 38.5965
32 3TKI S25 39.0093
33 2HY0 306 39.1304
34 3M2W L8I 40.1338
35 3CY2 MB9 40.4459
36 4WNP 3RJ 41.8118
37 6QAV HVH 42.1429
38 6QAV HVH 42.1429
39 6QAV HVH 42.1429
40 6QAV HVH 42.1429
41 2VN9 GVD 42.1927
42 2VN9 GVD 42.1927
43 6FYV 3NG 42.73
44 4IZY 1J2 43.6314
45 1PHK ATP 44.9664
46 3RWP ABQ 45.9807
47 5LVP ATP 46.9453
48 5LVP ATP 46.9453
49 4H3P ANP 48.0663
50 4H3P ANP 48.0663
51 4AUA 4AU 48.5342
Pocket No.: 5; Query (leader) PDB : 2JLD; Ligand: AG1; Similar sites found with APoc: 75
This union binding pocket(no: 5) in the query (biounit: 2jld.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4OAV ACP 5.95238
2 4OAV ACP 5.95238
3 2PVF ACP 17.9641
4 6PNX ACP 18.5185
5 6LVK EVC 19.4888
6 4DC2 ADE 27.0202
7 3V8S 0HD 27.561
8 3V8S 0HD 27.561
9 3V8S 0HD 27.561
10 3V8S 0HD 27.561
11 6JKM ADP 28.4457
12 2YAB AMP 28.8089
13 6VRF ADP 29.097
14 3HZT J60 30.2381
15 4X7Q 3YR 30.4487
16 4X7Q 3YR 30.4487
17 4JR7 GNP 31.016
18 5DBX ANP 31.4024
19 5DBX ANP 31.4024
20 6PJX SGV 31.4286
21 5UPK ANP 32.0809
22 3PLS ANP 32.2148
23 3TXO 07U 32.2946
24 3TXO 07U 32.2946
25 3UIM ANP 32.5153
26 6P5S 3NG 32.5641
27 1U59 STU 32.7526
28 5IZF 6J9 AZ1 DAR ACA DAR NH2 33.0484
29 5LPZ ADP 33.1325
30 3KN5 ANP 33.2308
31 3KN5 ANP 33.2308
32 6QF4 ADP 33.3333
33 4OTH DRN 33.7243
34 3DAK ANP 34.4828
35 3DAK ANP 34.4828
36 3DAK ANP 34.4828
37 3GGF GVD 34.5515
38 3GGF GVD 34.5515
39 5AX9 4KT 34.7403
40 5Y86 HRM 36.4286
41 2A19 ANP 36.6197
42 4YZN 4K5 38.3275
43 3HMO STU 38.5965
44 3HMO STU 38.5965
45 2WEL K88 38.8379
46 2HY0 306 39.1304
47 3M2W L8I 40.1338
48 2Z7R STU 40.1869
49 3CY2 MB9 40.4459
50 2V7O DRN 41.0714
51 4WNP 3RJ 41.8118
52 4WNP 3RJ 41.8118
53 4WNP 3RJ 41.8118
54 6QAV HVH 42.1429
55 6QAV HVH 42.1429
56 6QAV HVH 42.1429
57 6QAV HVH 42.1429
58 2VN9 GVD 42.1927
59 2VN9 GVD 42.1927
60 6FYV 3NG 42.73
61 4IZY 1J2 43.6314
62 5L8L ADP 43.8596
63 3PTG 932 44.0771
64 6K3L 3NG 44.0828
65 4UX9 ANP 44.2308
66 1PHK ATP 44.9664
67 6K0J CQO 46.1774
68 3GC0 AMP 46.8085
69 5LVP ATP 46.9453
70 5LVP ATP 46.9453
71 5LVP ATP 46.9453
72 5LVP ATP 46.9453
73 4H3P ANP 48.0663
74 4H3P ANP 48.0663
75 4AUA 4AU 48.5342
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