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Receptor
PDB id Resolution Class Description Source Keywords
1SO2 2.4 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B IN COMPLEX WITH A DIHYDROPYRIDAZINE INHIBITOR HOMO SAPIENS PDE3B PHOSPHODIESTERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 3B: ATOMIC BASIS FOR SUBSTRATE AND INHIBITOR SPECIFICITY BIOCHEMISTRY V. 43 6091 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
666 A:461;
B:462;
C:463;
D:464;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.27 nM
513.371 C24 H24 I N3 O2 C[C@@...
HG9 A:453;
A:454;
B:451;
B:452;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
365.462 C17 H35 N O7 CCCCC...
MG A:471;
A:472;
A:479;
B:473;
B:474;
C:475;
C:476;
D:477;
D:478;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SO2 2.4 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B IN COMPLEX WITH A DIHYDROPYRIDAZINE INHIBITOR HOMO SAPIENS PDE3B PHOSPHODIESTERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 3B: ATOMIC BASIS FOR SUBSTRATE AND INHIBITOR SPECIFICITY BIOCHEMISTRY V. 43 6091 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1SO2 ic50 = 0.27 nM 666 C24 H24 I N3 O2 C[C@@H]1CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1SO2 ic50 = 0.27 nM 666 C24 H24 I N3 O2 C[C@@H]1CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1SO2 ic50 = 0.27 nM 666 C24 H24 I N3 O2 C[C@@H]1CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 666; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 666 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SO2; Ligand: 666; Similar sites found with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 1so2.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3B99 U51 1.42857
2 4DSG FAD 1.66667
3 4DSG UDP 1.66667
4 4RYV ZEA 1.93548
5 3HP9 CF1 2.38095
6 4I4B NAD 2.61905
7 2EVL GAL SPH EIC 2.85714
8 4H6U ACO 3
9 5I8F ML1 3.0303
10 4NAT ADP 3.125
11 4NAT 2W5 3.125
12 3KV4 OGA 3.33333
13 5V4R MGT 3.7037
14 1NF8 BOG 3.86473
15 1XQP 8HG 3.90625
16 2XIG CIT 4
17 5IM3 DTP 4.04762
18 2BHW NEX 4.04762
19 3QLM PLM 4.04762
20 5DCH 1YO 4.16667
21 5CHR 4NC 4.37956
22 5CX8 TG6 4.52381
23 3NJQ NJQ 4.66321
24 1R6N 434 4.73934
25 5FJJ MAN 4.7619
26 3AQT RCO 4.89796
27 3KO0 TFP 4.9505
28 1SR7 MOF 5.01931
29 4OPC FDA 5.2381
30 4OPC PGT 5.2381
31 2QE4 JJ3 5.24194
32 1OW4 2AN 5.42636
33 1XRO LEU 5.46075
34 5OLK DTP 5.47619
35 5AIP 4HP 5.47945
36 5NC1 NAG 5.90717
37 4E2J MOF 6
38 3GN8 DEX 6.0241
39 6BR8 PGV 6.34921
40 5OCA 9QZ 6.34921
41 3KP6 SAL 6.62252
42 2AX9 BHM 6.64062
43 4OGQ 7PH 7.44186
44 2HZL PYR 8.09524
45 3KMZ EQO 8.57143
46 5TVI MYR 8.69565
47 3W68 VIV 9.02256
48 3WYJ H78 11.0672
49 5LX9 OLB 13.3803
50 2QZT PLM 13.5135
51 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 17.1717
52 4WGF HX2 19.5122
53 2Y69 CHD 20.6186
54 5NNT DPV 21.6216
55 5W97 CHD 23.5294
56 5Z84 CHD 23.5294
57 5ZCO CHD 23.5294
58 4O4Z N2O 24.6753
59 3HR1 PF9 27.3684
60 4QGE 35O 30.2381
61 3SHZ 5CO 32.619
62 3BJC WAN 32.619
63 2VWA PTY 32.6733
64 4E90 7RG 38.6018
65 5OHJ 9VE 40
66 5EDE 5M6 40
67 5G57 6M5 41.1111
68 3TGE TGE 43.5583
Pocket No.: 2; Query (leader) PDB : 1SO2; Ligand: 666; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 1so2.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2YIC TPP 1.42857
2 4UMJ BFQ 1.68919
3 5UC1 486 2.25225
4 4QOM PYG 2.85714
5 5WAN URA 3.47395
6 1TV5 N8E 3.57143
7 1T27 PCW 3.69004
8 3E85 BSU 3.79747
9 4XCP PLM 4.11765
10 4XWM CBI 4.52381
11 4WOH 4NP 5.42169
12 5U97 PIT 5.71429
13 5WL1 D3D 6.06061
14 5WL1 CUY 6.06061
15 2YPO PHE 7.61905
16 3VRV YSD 7.74908
17 1H8P PC 10.0917
18 4N7C AEF 11.9318
19 5X80 SAL 13.125
20 4QXB OGA 13.2353
21 1BWO LPC 15.5556
Pocket No.: 3; Query (leader) PDB : 1SO2; Ligand: 666; Similar sites found with APoc: 21
This union binding pocket(no: 3) in the query (biounit: 1so2.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4KP7 NAP 1.66667
2 4KP7 1UQ 1.66667
3 3SFI 3SF 2.54237
4 4F06 PHB 2.69542
5 1M2Z DEX 3.50195
6 2OBD 2OB 3.57143
7 2E2R 2OH 3.80952
8 2ZCQ B65 4.09556
9 5F1R 42O 4.64135
10 1GNI OLA 4.7619
11 3R9V DXC 5.59441
12 4XU6 TDA 5.71429
13 3QFA FAD 6.03448
14 1H8G CHT 6.31579
15 1M13 HYF 6.32911
16 3V49 PK0 6.39098
17 4KBY C2E 7.72947
18 1N13 AG2 10.6195
19 1RM0 NAI 12.1429
20 1RV1 IMZ 15.2941
21 3KPE TM3 23.5294
Pocket No.: 4; Query (leader) PDB : 1SO2; Ligand: 666; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 1so2.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2YGM GLA NAG GAL FUC 2.25989
2 5W6Y TRP 2.8481
3 3UB7 ACM 3.31492
4 2QLX RM4 4.62963
5 2YNE NHW 4.94792
6 2YNE YNE 4.94792
7 3HSS MLA 5.46075
8 5U98 1KX 6.06061
9 1EM6 CP4 6.19048
10 2FDW D3G 7.38095
11 4PPF FLC 9.42857
12 3OKI OKI 9.44206
13 2DC1 CIT 11.8644
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