Receptor
PDB id Resolution Class Description Source Keywords
2CSN 2.5 Å EC: 2.7.1.- BINARY COMPLEX OF CASEIN KINASE-1 WITH CKI7 SCHIZOSACCHAROMYCES POMBE CASEIN KINASE-1 PROTEIN KINASE
Ref.: STRUCTURAL BASIS FOR SELECTIVITY OF THE ISOQUINOLINE SULFONAMIDE FAMILY OF PROTEIN KINASE INHIBITORS. PROC.NATL.ACAD.SCI.USA V. 93 6308 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CKI A:300;
Valid;
none;
Ki = 39 uM
285.75 C11 H12 Cl N3 O2 S c1cc(...
SO4 A:301;
A:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CSN 2.5 Å EC: 2.7.1.- BINARY COMPLEX OF CASEIN KINASE-1 WITH CKI7 SCHIZOSACCHAROMYCES POMBE CASEIN KINASE-1 PROTEIN KINASE
Ref.: STRUCTURAL BASIS FOR SELECTIVITY OF THE ISOQUINOLINE SULFONAMIDE FAMILY OF PROTEIN KINASE INHIBITORS. PROC.NATL.ACAD.SCI.USA V. 93 6308 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
2 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 4KBA ic50 = 6 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
2 6HMP ic50 = 218 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
3 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
4 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
5 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
6 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
7 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
8 5X17 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 6GZM - LCI C18 H26 F N6 Cn1c(c(cn1....
10 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
11 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
12 4KB8 ic50 = 12.9 nM 1QN C17 H17 F N4 CNCc1cc(cc....
13 4KBK - 1QG C19 H19 F N4 O Cn1cc(c(n1....
14 6HMR ic50 = 2.36 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
15 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
16 6F26 ic50 = 0.024 uM C9Z C35 H34 F N5 O5 CC(C)c1c(c....
17 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
18 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
19 6GZD Kd = 9.8 nM LCI C18 H26 F N6 Cn1c(c(cn1....
20 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
21 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 4XH0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4XHG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4KBA ic50 = 6 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
4 6HMP ic50 = 218 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
5 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
6 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
7 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
8 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
9 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
10 5X17 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 6GZM - LCI C18 H26 F N6 Cn1c(c(cn1....
12 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
13 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
14 4KB8 ic50 = 12.9 nM 1QN C17 H17 F N4 CNCc1cc(cc....
15 4KBK - 1QG C19 H19 F N4 O Cn1cc(c(n1....
16 6HMR ic50 = 2.36 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
17 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
18 6F26 ic50 = 0.024 uM C9Z C35 H34 F N5 O5 CC(C)c1c(c....
19 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
20 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
21 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
22 6GZD Kd = 9.8 nM LCI C18 H26 F N6 Cn1c(c(cn1....
23 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
24 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
25 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
27 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CKI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CKI 1 1
2 IQU 0.476923 0.932203
Similar Ligands (3D)
Ligand no: 1; Ligand: CKI; Similar ligands found: 48
No: Ligand Similarity coefficient
1 IQS 0.9307
2 Q5M 0.9172
3 7CT 0.9122
4 A4V 0.9065
5 4A1 0.9055
6 9E3 0.8966
7 159 0.8914
8 HVE 0.8899
9 3Y7 0.8891
10 L21 0.8880
11 AC2 0.8849
12 W8G 0.8830
13 ZYW 0.8819
14 NZ9 0.8805
15 PLP 0.8795
16 FUZ 0.8786
17 M77 0.8765
18 OSB 0.8763
19 M02 0.8763
20 M01 0.8744
21 BC3 0.8733
22 Q2R 0.8732
23 AEY 0.8728
24 G6P 0.8713
25 3AK 0.8710
26 5JT 0.8703
27 A4G 0.8697
28 FC3 0.8682
29 ONZ 0.8681
30 LLG 0.8679
31 IAG 0.8668
32 PMP 0.8666
33 B23 0.8650
34 S0I 0.8645
35 PXP 0.8635
36 2KU 0.8628
37 FNA 0.8613
38 2FD 0.8611
39 12R 0.8595
40 T6Z 0.8590
41 D80 0.8589
42 CQW 0.8578
43 M1D 0.8571
44 CG8 0.8562
45 CPW 0.8559
46 DBQ 0.8555
47 PVQ 0.8555
48 8GK 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CSN; Ligand: CKI; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 2csn.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3BU5 ATP 4.3771
2 5WNL STU 5.38721
3 6FYL 3NG 14.4781
4 4OTH DRN 14.4781
5 6QF4 ADP 21.5488
6 5X8I SQZ 22.5589
7 5X8I SQZ 22.5589
8 6G33 5ID 22.5589
9 1U5R ATP 22.8956
10 1U5R ATP 22.8956
11 6XX7 ANP 23.2082
12 4NM5 ADP 23.9057
13 2VN9 GVD 24.2424
14 2VN9 GVD 24.2424
15 4H3P ANP 24.2424
16 4H3P ANP 24.2424
17 5DBX ANP 24.5791
18 4H3Q ANP 24.5791
19 2WU6 DKI 24.5791
20 5DBX ANP 24.5791
21 1PHK ATP 25.2525
22 4UX9 ANP 25.9386
23 3M2W L8I 26.2626
24 6A1G 9OL 27.9461
25 6GUE FB8 29.2929
26 4CFU 2WC 29.2929
27 6U5L 3RJ 29.6167
28 5HVJ ANP 29.6296
29 3GGF GVD 30.303
30 3GGF GVD 30.303
31 3GGF GVD 30.303
32 4YZN 4K5 30.662
33 5LVP ATP 30.9764
34 5LVP ATP 30.9764
35 3RWP ABQ 30.9764
36 6F3G CJN 31.1864
37 5JZJ AN2 31.6498
38 2YAB AMP 32.6599
39 2YAB AMP 32.6599
40 3GQI ACP 32.6599
41 6JKM ADP 33.3333
42 3DAK ANP 33.4483
43 3DAK ANP 33.4483
44 3DAK ANP 33.4483
45 3DAK ANP 33.4483
46 6FYV 3NG 34.0067
47 4WNP 3RJ 41.8118
48 4WNP 3RJ 41.8118
49 6VRF ADP 48.1229
50 6VRF ADP 48.1229
Pocket No.: 2; Query (leader) PDB : 2CSN; Ligand: CKI; 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: 2csn.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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