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Receptor
PDB id Resolution Class Description Source Keywords
2R8Q 1.5 Å EC: 3.1.4.17 STRUCTURE OF LMJPDEB1 IN COMPLEX WITH IBMX LEISHMANIA MAJOR LEISHIMANIASIS PARASITE INHIBITOR SELECTIVITY CAMP PHOSPHODIESTERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE LEISHMANIA MAJOR PHOSPHODIESTERASE LMJPDEB1 AND INSIGHT INTO THE DESIGN OF THE PARASITE-SELECTIVE INHIBITORS. MOL.MICROBIOL. V. 66 1029 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IBM A:3;
B:3;
Valid;
Valid;
none;
none;
ic50 = 580 uM
222.244 C10 H14 N4 O2 CC(C)...
MG A:2;
B:2;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN A:1;
B:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R8Q 1.5 Å EC: 3.1.4.17 STRUCTURE OF LMJPDEB1 IN COMPLEX WITH IBMX LEISHMANIA MAJOR LEISHIMANIASIS PARASITE INHIBITOR SELECTIVITY CAMP PHOSPHODIESTERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE LEISHMANIA MAJOR PHOSPHODIESTERASE LMJPDEB1 AND INSIGHT INTO THE DESIGN OF THE PARASITE-SELECTIVE INHIBITORS. MOL.MICROBIOL. V. 66 1029 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2R8Q ic50 = 580 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5G2B Ki = 0.1 uM LQY C31 H36 N4 O4 COc1ccc(cc....
2 5L8Y Ki = 400 nM CVA C33 H40 N4 O5 COc1ccc(cc....
3 5G5V Ki = 200 nM 8Z4 C29 H33 N3 O4 CC(C)N1C(=....
4 5G57 Ki = 4 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
5 5L8C Ki = 100 nM 908 C27 H30 N4 O4 CC(C)N1C(=....
6 5L9H Ki = 0.4 uM CVL C26 H32 N6 O4 CC(C)N1C(=....
7 2R8Q ic50 = 580 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5G2B Ki = 0.1 uM LQY C31 H36 N4 O4 COc1ccc(cc....
2 5L8Y Ki = 400 nM CVA C33 H40 N4 O5 COc1ccc(cc....
3 5G5V Ki = 200 nM 8Z4 C29 H33 N3 O4 CC(C)N1C(=....
4 5G57 Ki = 4 nM 6M5 C33 H40 N6 O4 COc1ccc(cc....
5 5L8C Ki = 100 nM 908 C27 H30 N4 O4 CC(C)N1C(=....
6 5L9H Ki = 0.4 uM CVL C26 H32 N6 O4 CC(C)N1C(=....
7 2R8Q ic50 = 580 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IBM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IBM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R8Q; Ligand: IBM; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 2r8q.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2FGL XYS XYS XYS 1.12994
2 1B3X XYP XYP XYP 1.65563
3 5IH9 6BF 1.79104
4 1VBR XYS XYP 1.82927
5 5D4Y BXP 2.25352
6 5B0I BOG 2.33236
7 4ZGS NAD 2.50696
8 4ZFL 4NK 2.5641
9 2WZE XYP XYP XYP 2.78552
10 2W5F XYP XYP XYP 3.06407
11 1EKO NAP 4.44444
12 1EKO I84 4.44444
13 1H9G COA MYR 4.93827
14 1FH8 XYP XIF 5.44872
15 5MEX SZZ 5.59006
16 4QGE 35O 36.7688
17 3HR1 PF9 39.2758
18 3BJC WAN 40.1114
19 4E90 7RG 40.1216
20 3SHZ 5CO 41.4986
21 3TGE TGE 44.1718
22 5EDE 5M6 44.7619
23 5OHJ 9VE 44.8468
24 2QYK NPV 47.4627
Pocket No.: 2; Query (leader) PDB : 2R8Q; Ligand: IBM; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 2r8q.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 6GN6 GLC 1.566
2 3MDV CL6 2.22841
3 4GYW UDP 3.06407
4 6GG9 FMN 3.08642
5 2Z6C FMN 3.87597
6 2V0U FMN 6.84932
7 4YHB FAD 8.05861
8 5DKK FMN 12.4138
9 3D72 FAD 17.4497
10 3IS2 FAD 18.8312
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