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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2R8Q ic50 = 580 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
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 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: 18
This union binding pocket(no: 1) in the query (biounit: 2r8q.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FGL XYS XYS XYS 0.007721 0.42282 1.12994
2 1B3X XYP XYP XYP 0.006108 0.40733 1.65563
3 5D4Y BXP 0.005694 0.41344 2.25352
4 2WZE XYP XYP XYP 0.005749 0.40004 2.78552
5 1EKO NAP 0.04412 0.40154 4.44444
6 1EKO I84 0.04541 0.40154 4.44444
7 1H9G COA MYR 0.01894 0.41524 4.93827
8 1FH8 XYP XIF 0.002945 0.43544 5.44872
9 5MEX SZZ 0.01753 0.41125 5.59006
10 2I0D MUT 0.03431 0.43171 6.06061
11 4QGE 35O 0.00000002625 0.69492 36.7688
12 3HR1 PF9 0.0000002963 0.41516 39.2758
13 3BJC WAN 0.000004479 0.58111 40.1114
14 4E90 7RG 0.0000001312 0.66129 40.1216
15 3SHZ 5CO 0.00001603 0.55056 41.4986
16 3TGE TGE 0.000003017 0.65104 44.1718
17 5EDE 5M6 0.000003245 0.59061 44.7619
18 2QYK NPV 0.000000001187 0.58997 47.4627
Pocket No.: 2; Query (leader) PDB : 2R8Q; Ligand: IBM; 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: 2r8q.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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