Receptor
PDB id Resolution Class Description Source Keywords
6GUE 1.99 Å EC: 2.7.11.22 CDK2/CYCLINA IN COMPLEX WITH AZD5438 HOMO SAPIENS CDK2 CYCLINA INHIBITOR CELL CYCLE
Ref.: DIFFERENCES IN THE CONFORMATIONAL ENERGY LANDSCAPE AND CDK2 SUGGEST A MECHANISM FOR ACHIEVING SELECTIV INHIBITION. CELL CHEM BIOL V. 26 121 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FB8 A:301;
C:301;
Valid;
Valid;
none;
none;
Kd = 4 nM
371.457 C18 H21 N5 O2 S Cc1nc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GUE 1.99 Å EC: 2.7.11.22 CDK2/CYCLINA IN COMPLEX WITH AZD5438 HOMO SAPIENS CDK2 CYCLINA INHIBITOR CELL CYCLE
Ref.: DIFFERENCES IN THE CONFORMATIONAL ENERGY LANDSCAPE AND CDK2 SUGGEST A MECHANISM FOR ACHIEVING SELECTIV INHIBITION. CELL CHEM BIOL V. 26 121 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6GUE Kd = 4 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 6GUE Kd = 4 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4BCN Ki = 0.012 uM T9N C16 H14 N6 O S Cc1c(sc(n1....
2 4BCM Ki = 0.123 uM T7Z C21 H23 N7 O3 S2 Cc1ccc(cc1....
3 6GUE Kd = 4 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
4 5LQF - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
5 4Y72 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
6 6GU2 Kd = 1600 nM F9Z C21 H20 Cl N O5 CN1CC[C@@H....
7 5HQ0 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
8 4BCQ Ki = 0.147 uM TJF C21 H21 N7 O2 S Cc1c(sc(n1....
9 5LMK - 6ZK C25 H19 Br N6 O c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FB8; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FB8 1 1
2 FRT 0.696203 0.728395
3 FRV 0.482353 0.84058
4 HDT 0.41573 0.768116
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GUE; Ligand: FB8; Similar sites found with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 6gue.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6G34 5ID 4.63576
2 4OUC 5ID 4.63576
3 6HMR GE5 25.1656
4 5VC5 96M 25.2595
5 2CSN CKI 29.2929
6 4E93 GUI 32.4503
7 1U59 STU 32.7526
8 6NSP L0P 32.9966
9 3DLS ADP 33.1126
10 3DLS ADP 33.1126
11 3DLS ADP 33.1126
12 3DLS ADP 33.1126
13 3LXK MI1 33.4437
14 2F2U M77 33.7748
15 2F2U M77 33.7748
16 4YZN 4K5 33.7979
17 5WNL STU 34.106
18 5WNL STU 34.106
19 5WO4 B7V 34.106
20 5WO4 B7V 34.106
21 5LPZ ADP 34.106
22 4OH4 ANP 34.106
23 4X7Q 3YR 34.4371
24 5AX9 4KT 34.4371
25 6F3G CJN 34.5763
26 3TKI S25 34.7682
27 1U5R ATP 34.7682
28 5LPB ADP 34.7973
29 3SRV S19 35.0181
30 3SRV S19 35.0181
31 3EKK GS2 35.4305
32 3LXN MI1 35.7616
33 6C7Y ADP 36.014
34 4N70 2HX 36.4238
35 3RI1 3RH 36.755
36 5LI1 ANP 36.755
37 2QCS ANP 37.0861
38 4WB7 ATP 37.4172
39 4WB6 ATP 37.7483
40 5JGA 6KC 37.7483
41 4WB6 ATP 37.7483
42 4NW6 2NS 38.7417
43 2Z7R STU 39.0728
44 4OTH DRN 39.7351
45 3M2W L8I 40.1338
46 5VCV 1N1 40.7285
47 5N87 N66 42.053
48 4TWP AXI 42.0664
49 4TWP AXI 42.0664
50 4WNP 3RJ 42.1603
51 4WNP 3RJ 42.1603
52 4WNP 3RJ 42.1603
53 4WNP 3RJ 42.1603
54 6QAV HVH 42.8571
55 6QAV HVH 42.8571
56 6QAV HVH 42.8571
57 5IH9 6BF 43.0464
58 3RWP ABQ 43.3775
59 3RWP ABQ 43.3775
60 3MVH WFE 44.702
61 4BFM ANP 44.702
62 2VN9 GVD 44.8505
63 1XJD STU 46.0265
64 2JDR L20 46.0265
65 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 46.0265
66 3GGF GVD 46.5116
67 3GGF GVD 46.5116
68 3GGF GVD 46.5116
69 3GGF GVD 46.5116
70 6QF4 ADP 46.6887
71 1PHK ATP 47.651
72 1Q8Y ADP 48.0132
73 6CMJ F6J 48.3444
74 6CMJ F6J 48.3444
75 4IJP 1EH 49.0066
76 4IJP 1EH 49.0066
77 5X8I SQZ 49.0066
78 2WU6 DKI 49.6689
Pocket No.: 2; Query (leader) PDB : 6GUE; Ligand: FB8; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 6gue.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6AC9 ANP 12.6866
2 6JKM ADP 24.5033
3 3DLS ADP 33.1126
4 3DLS ADP 33.1126
5 3DLS ADP 33.1126
6 3LXK MI1 33.4437
7 2F2U M77 33.7748
8 2F2U M77 33.7748
9 5AX9 4KT 34.4371
10 6F3G CJN 34.5763
11 5LPB ADP 34.7973
12 3SRV S19 35.0181
13 1BYG STU 36.6906
14 4NW6 2NS 38.7417
15 2Z7R STU 39.0728
16 4TWP AXI 42.0664
17 4TWP AXI 42.0664
18 4WNP 3RJ 42.1603
19 4WNP 3RJ 42.1603
20 6QAV HVH 42.8571
21 3RWP ABQ 43.3775
22 3RWP ABQ 43.3775
23 2V7O DRN 44.0397
24 4DC2 ADE 44.3709
25 1XJD STU 46.0265
26 3GGF GVD 46.5116
27 3GGF GVD 46.5116
28 6QF4 ADP 46.6887
29 2ZV2 609 47.651
30 6CMJ F6J 48.3444
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