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 15 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 10 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: 26
This union binding pocket(no: 1) in the query (biounit: 1so2.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B99 U51 0.006209 0.4135 1.42857
2 3HP9 CF1 0.01869 0.40925 2.38095
3 3KV4 OGA 0.01225 0.41463 3.33333
4 5V4R MGT 0.01351 0.42042 3.7037
5 1NF8 BOG 0.02361 0.40064 3.86473
6 2XIG CIT 0.01094 0.40036 4
7 5DCH 1YO 0.00413 0.43975 4.16667
8 5CHR 4NC 0.002009 0.45495 4.37956
9 5CX8 TG6 0.0223 0.40239 4.52381
10 1R6N 434 0.02122 0.4074 4.73934
11 5FJJ MAN 0.01701 0.40255 4.7619
12 3KO0 TFP 0.01481 0.41645 4.9505
13 1SR7 MOF 0.007756 0.422 5.01931
14 1OW4 2AN 0.01465 0.40001 5.42636
15 1XRO LEU 0.02258 0.40324 5.46075
16 5AIP 4HP 0.01401 0.40211 5.47945
17 5OCA 9QZ 0.01267 0.40955 6.34921
18 2QZT PLM 0.01002 0.41286 13.5135
19 4O4Z N2O 0.03402 0.40086 24.6753
20 3HR1 PF9 0.000006098 0.49884 27.3684
21 4QGE 35O 0.000001641 0.54365 30.2381
22 3SHZ 5CO 0.00000006975 0.65348 32.619
23 3BJC WAN 0.00000155 0.51314 32.619
24 2VWA PTY 0.0246 0.40605 32.6733
25 4E90 7RG 0.000001544 0.57128 38.6018
26 5EDE 5M6 0.000007781 0.55603 40
Pocket No.: 2; Query (leader) PDB : 1SO2; Ligand: 666; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1so2.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1SO2; Ligand: 666; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1so2.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1SO2; Ligand: 666; Similar sites found: 6
This union binding pocket(no: 4) in the query (biounit: 1so2.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UMJ BFQ 0.01702 0.40594 1.68919
2 2YGM GLA NAG GAL FUC 0.01416 0.40488 2.25989
3 3R9V DXC 0.01249 0.41254 5.59441
4 5U98 1KX 0.04853 0.40362 6.06061
5 2FDW D3G 0.01701 0.40097 7.38095
6 4PPF FLC 0.0355 0.40179 9.42857
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