Receptor
PDB id Resolution Class Description Source Keywords
1REK 2.3 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH BALANOL ANALOG 8 MUS MUSCULUS PROTEIN KINASE NATURAL PRODUCT INHIBITOR LIGAND BINDING SPECIFITY DETERMINANTS CONFORMATIONAL MALLEABILITY TRANSFERASE
Ref.: BALANOL ANALOGUES PROBE SPECIFICITY DETERMINANTS AND THE CONFORMATIONAL MALLEABILITY OF THE CYCLIC 3',5'-ADENOSINE MONOPHOSPHATE-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT BIOCHEMISTRY V. 43 85 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B8L A:351;
 Valid;
 none;
 Ki = 200 nM
560.637 C32 H36 N2 O7 CC[C@...
PTL A:352;
 Invalid;
 none;
 submit data
86.132 C5 H10 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IZF 2.1 Å EC: 2.7.1.37 COMPLEX OF PKA WITH THE BISUBSTRATE PROTEIN KINASE INHIBITOR HOMO SAPIENS PROTEIN KINASE INHIBITOR BISUBSTRATE OLIGOARGININE PKA TRANSFERASE
Ref.: BIFUNCTIONAL LIGANDS FOR INHIBITION OF TIGHT-BINDIN PROTEIN-PROTEIN INTERACTIONS. BIOCONJUG.CHEM. V. 27 1900 2016
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1REK Ki = 200 nM B8L C32 H36 N2 O7 CC[C@H](C)....
2 6SOX - LQ2 C8 H7 N O3 c1cc(ccc1C....
3 3BWJ Kd = 0.319 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
4 6SPS - LR5 C8 H6 F3 N O c1cc(ccc1C....
5 6SPM - 3AE C8 H5 F3 O2 c1cc(ccc1C....
6 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
7 6SNX - UNU C7 H7 N O c1ccc(cc1)....
8 6ZN0 - NTN C6 H7 N3 c1cnccc1C(....
9 6SNN - BEZ C7 H6 O2 c1ccc(cc1)....
10 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
11 1SZM ic50 = 2.94 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
12 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
13 6SPY - LR8 C10 H13 N3 O2 c1cc(ncc1C....
14 6Z08 - NPO C6 H5 N O3 c1cc(ccc1[....
15 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
16 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
17 5IZF Kd = 0.18 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
18 6YPS - P72 C7 H8 N2 O [H]/N=C(c1....
19 6Z44 - IPH C6 H6 O c1ccc(cc1)....
20 6SPU - GAB C7 H7 N O2 c1cc(cc(c1....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1REK Ki = 200 nM B8L C32 H36 N2 O7 CC[C@H](C)....
2 6SOX - LQ2 C8 H7 N O3 c1cc(ccc1C....
3 3BWJ Kd = 0.319 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
4 6SPS - LR5 C8 H6 F3 N O c1cc(ccc1C....
5 6SPM - 3AE C8 H5 F3 O2 c1cc(ccc1C....
6 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
7 6SNX - UNU C7 H7 N O c1ccc(cc1)....
8 6ZN0 - NTN C6 H7 N3 c1cnccc1C(....
9 6SNN - BEZ C7 H6 O2 c1ccc(cc1)....
10 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
11 1SZM ic50 = 2.94 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
12 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
13 6SPY - LR8 C10 H13 N3 O2 c1cc(ncc1C....
14 6Z08 - NPO C6 H5 N O3 c1cc(ccc1[....
15 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
16 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
17 5IZF Kd = 0.18 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
18 6YPS - P72 C7 H8 N2 O [H]/N=C(c1....
19 6Z44 - IPH C6 H6 O c1ccc(cc1)....
20 6SPU - GAB C7 H7 N O2 c1cc(cc(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1REK Ki = 200 nM B8L C32 H36 N2 O7 CC[C@H](C)....
2 6SOX - LQ2 C8 H7 N O3 c1cc(ccc1C....
3 2Z7S - P01 C19 H25 Cl N6 O CC(C)[C@H]....
4 2BIY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 1UU9 ic50 = 3.8 uM BI3 C23 H20 N4 O2 c1ccc2c(c1....
6 1O6L - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B8L; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 B8L 1 1
2 BD2 0.513514 0.9
3 I01 0.466667 0.835821
4 B1L 0.460784 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: B8L; Similar ligands found: 3
No: Ligand Similarity coefficient
1 I04 0.8893
2 R69 0.8792
3 I08 0.8672
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IZF; Ligand: 6J9 AZ1 DAR ACA DAR NH2; Similar sites found with APoc: 91
This union binding pocket(no: 1) in the query (biounit: 5izf.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 4OAV ACP 6.83761
2 4OAV ACP 6.83761
3 6AC9 ANP 8.54701
4 4OH4 ANP 14.4144
5 4OH4 ANP 14.4144
6 6JKM ADP 22.8739
7 4JR7 GNP 25.9259
8 3UIM ANP 27.6074
9 6FYL 3NG 27.9202
10 4H3P ANP 28.2051
11 4H3P ANP 28.2051
12 4UX9 ANP 29.9145
13 5Y86 HRM 29.9145
14 4UX9 ANP 29.9145
15 4UX9 ANP 29.9145
16 4UX9 ANP 29.9145
17 6P5S 3NG 30.1994
18 5ZTN CUR 30.4843
19 1U5R ATP 30.7443
20 6F3G CJN 30.8475
21 3ALN ANP 30.8869
22 5X8I SQZ 31.2139
23 5X8I SQZ 31.2139
24 6XX7 ANP 31.5789
25 6FYV 3NG 31.7507
26 3HMO STU 31.9066
27 3HMO STU 31.9066
28 5HVJ ANP 32.0635
29 6A1G 9OL 32.1937
30 6YA7 ADP 32.1937
31 6K0J CQO 32.4159
32 2JLD AG1 33.0484
33 2JLD AG1 33.0484
34 3PTG 932 33.3333
35 4NM5 ADP 33.4302
36 4NM5 ADP 33.4302
37 6K3L 3NG 33.432
38 3PLS ANP 33.8926
39 6VRF ADP 34.4482
40 6VRF ADP 34.4482
41 1UNH IXM 35.9589
42 3O0G 3O0 35.9589
43 1UNH IXM 35.9589
44 4YZN 4K5 36.5854
45 2A19 ANP 36.6197
46 1JPA ANP 36.859
47 4CFU 2WC 36.9637
48 4CFU 2WC 36.9637
49 4BCQ TJF 37.2093
50 4BCM T7Z 37.2093
51 4BCM T7Z 37.2093
52 4BCQ TJF 37.2093
53 4BCN T9N 37.3333
54 4BCN T9N 37.3333
55 6GUE FB8 37.4172
56 6GUE FB8 37.4172
57 5UPK ANP 37.5723
58 2PVF ACP 37.7246
59 4X7Q 3YR 37.8205
60 4X7Q 3YR 37.8205
61 2YAB AMP 38.4615
62 2YAB AMP 38.4615
63 3BU5 ATP 38.5621
64 3DLS ADP 38.806
65 3DLS ADP 38.806
66 3DLS ADP 38.806
67 3DLS ADP 38.806
68 3DLS ADP 38.806
69 3DLS ADP 38.806
70 3DLS ADP 38.806
71 3DLS ADP 38.806
72 3DLS ADP 38.806
73 3DLS ADP 38.806
74 3DLS ADP 38.806
75 3DLS ADP 38.806
76 3GQI ACP 38.9571
77 1U59 STU 39.3728
78 5WNL STU 39.6947
79 5WNL STU 39.6947
80 4BFM ANP 40.4192
81 3KN5 ANP 40.6154
82 3KN5 ANP 40.6154
83 1BYG STU 43.1655
84 3SRV S19 44.0433
85 3SRV S19 44.0433
86 3CY2 MB9 44.2675
87 4L9I 8PR 45.584
88 2YAK OSV 47.0175
89 6QAV HVH 47.5
90 6PJX SGV 47.8632
91 4WNK 453 48.433
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