Receptor
PDB id Resolution Class Description Source Keywords
5T3N 2.4 Å EC: 2.7.11.11 SP-2CL-CAMPS BOUND TO PKAR CBD2 PLASMODIUM FALCIPARUM (ISOLATE 3D7) PROTEIN KINASE A PKAR PLASMODIUM CAMP CBD CNB CYCLIC NUCLEOTIDE CYCLIC ADENOSINE MONOPHOSPHATE TRANSFERASE
Ref.: DISRUPTING THE ALLOSTERIC INTERACTION BETWEEN THE P FALCIPARUM CAMP-DEPENDENT KINASE AND ITS REGULATORY J. BIOL. CHEM. V. 291 25375 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IOD A:501;
B:503;
B:502;
A:502;
B:501;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
126.904 I [I-]
75G B:504;
A:503;
 Valid;
Valid;
 none;
none;
 Kd = 9.1 nM
379.717 C10 H11 Cl N5 O5 P S c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5K8S 1.15 Å EC: 2.7.11.11 CAMP BOUND PFPKA-R (297-441) PLASMODIUM FALCIPARUM (ISOLATE 3D7) PLASMODIUM FALCIPARUM PKA PROTEIN KINASE A CAMP CBD CYCNUCLEOTIDE BINDING CNB REGULATORY DOMAIN R TRANSFERASE
Ref.: DISRUPTING THE ALLOSTERIC INTERACTION BETWEEN THE P FALCIPARUM CAMP-DEPENDENT KINASE AND ITS REGULATORY J. BIOL. CHEM. V. 291 25375 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5T3N Kd = 9.1 nM 75G C10 H11 Cl N5 O5 P S c1nc2c(nc(....
2 5K8S Kd = 6 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5T3N Kd = 9.1 nM 75G C10 H11 Cl N5 O5 P S c1nc2c(nc(....
2 5K8S Kd = 6 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
2 5JAX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
3 5J48 - 6FW C16 H15 Cl N5 O7 P S c1cc(ccc1S....
4 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
5 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
7 5T3N Kd = 9.1 nM 75G C10 H11 Cl N5 O5 P S c1nc2c(nc(....
8 5K8S Kd = 6 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 5BV6 Kd = 31 nM 35G C10 H12 N5 O7 P c1nc2c(n1[....
10 5JIX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 75G; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 75G 1 1
2 2BA 0.483146 0.878378
3 CMP 0.483146 0.890411
4 SP1 0.476744 0.932432
5 RP1 0.476744 0.932432
6 EO7 0.47191 0.802326
7 1YD 0.405405 0.8125
8 4BW 0.405405 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: 75G; Similar ligands found: 33
No: Ligand Similarity coefficient
1 PCG 0.9865
2 35G 0.9840
3 6J7 0.9640
4 6SW 0.9403
5 7CH 0.9354
6 6SX 0.9341
7 6SZ 0.9260
8 3GP 0.9176
9 CC7 0.9065
10 6SY 0.9046
11 0NH 0.8966
12 DGP 0.8930
13 94M 0.8886
14 UFP 0.8870
15 5HM 0.8834
16 8MF 0.8810
17 GMP 0.8785
18 71V 0.8767
19 ADN 0.8757
20 TMP 0.8753
21 5AD 0.8662
22 5HU 0.8649
23 NYM 0.8648
24 CHJ 0.8646
25 MG7 0.8642
26 QNI 0.8628
27 5F1 0.8627
28 D5M 0.8616
29 IXG 0.8601
30 DG 0.8599
31 PRH 0.8596
32 2DT 0.8566
33 5ID 0.8558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K8S; Ligand: CMP; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 5k8s.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4MUV PCG 38.0282
2 4MUV PCG 38.0282
3 4MUV PCG 38.0282
4 4MUV PCG 38.0282
5 3PNA CMP 39.8649
6 5C8W PCG 44.0559
Pocket No.: 2; Query (leader) PDB : 5K8S; Ligand: CMP; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 5k8s.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2PTM CMP 35.1351
2 4MUV PCG 38.0282
3 4MUV PCG 38.0282
4 4MUV PCG 38.0282
5 3OCP CMP 38.8489
6 3OCP CMP 38.8489
7 3PNA CMP 39.8649
8 3PNA CMP 39.8649
9 5C8W PCG 44.0559
10 5C8W PCG 44.0559
11 5C8W PCG 44.0559
12 4KU7 PCG 45.9459
13 3SHR CMP 46.6216
14 3SHR CMP 46.6216
15 3SHR CMP 46.6216
16 3SHR CMP 46.6216
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