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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5J48 - 6FW C16 H15 Cl N5 O7 P S c1cc(ccc1S....
2 3PNA - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 5T3N Kd = 9.1 nM 75G C10 H11 Cl N5 O5 P S c1nc2c(nc(....
5 5JIX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
6 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
7 1NE4 - RP1 C10 H12 N5 O5 P S c1nc(c2c(n....
8 5KBF Kd = 1.2 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 1CX4 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 75G; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 75G 1 1
2 CMP 0.483146 0.890411
3 2BA 0.483146 0.878378
4 RP1 0.476744 0.932432
5 SP1 0.476744 0.932432
6 1YD 0.405405 0.8125
7 4BW 0.405405 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5K8S; Ligand: CMP; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 5k8s.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VRV YSD 0.03404 0.4023 2.7027
2 5EYK 5U5 0.00543 0.42017 4.05405
3 4C2V YJA 0.007705 0.41729 4.05405
4 3E8N ATP 0.01186 0.4213 4.72973
5 3E8N VRA 0.01186 0.4213 4.72973
6 5JFS 6K0 0.02255 0.40417 4.72973
7 4BHN BH9 0.007522 0.40408 5.40541
8 2WQN ADP 0.00507 0.41969 6.08108
9 5VC5 96M 0.01327 0.40243 6.08108
10 1H6H PIB 0.01353 0.4251 6.29371
11 5HES 032 0.008877 0.40265 6.75676
12 4XV1 904 0.01816 0.40237 7.43243
13 3G5D 1N1 0.01903 0.4155 8.10811
14 3MTX PGT 0.01797 0.40587 8.78378
15 5O4J 9KH 0.02096 0.40165 8.78378
16 5O4J SAH 0.02096 0.40165 8.78378
17 4NFN 2KC 0.002491 0.41559 22.973
18 4CYD CMP 0.00000006992 0.6282 29.0541
19 4AVB CMP 0.000000005934 0.62479 31.0811
20 5H5O PCG 0.00001887 0.4995 31.7829
21 3I59 N6S 0.0000001238 0.61209 34.4595
22 3I59 N6R 0.0000001463 0.60891 34.4595
23 3I54 CMP 0.0000001304 0.59659 34.4595
24 4NVP 7CH 0.0257 0.42401 36.4865
25 4MUV PCG 0.0000000003653 0.70449 38.0282
26 3OCP CMP 0.0000000009717 0.64132 38.8489
27 4N9I PCG 0.000000916 0.62017 39.1892
28 3PNA CMP 0.0000000004116 0.63802 39.8649
29 3KCC CMP 0.000000005315 0.67206 42.5676
30 5C8W PCG 0.000000004338 0.6037 44.0559
31 5JAX 6J7 0.000000001615 0.67789 47.4074
Pocket No.: 2; Query (leader) PDB : 5K8S; Ligand: CMP; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 5k8s.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E58 CPZ 0.01715 0.40545 2.02703
2 5LGA 6VH 0.01211 0.41288 2.7027
3 4Y8D 49J 0.007298 0.40085 3.37838
4 3V8S 0HD 0.003834 0.40803 4.05405
5 1XRO LEU 0.01876 0.40393 4.05405
6 3RG9 WRA 0.0243 0.40261 4.05405
7 3TTC ADP 0.01188 0.40023 4.05405
8 4P6X HCY 0.01704 0.40367 4.72973
9 5MZI FAD 0.04715 0.40271 5.40541
10 5MZI FYK 0.04845 0.40271 5.40541
11 1BYG STU 0.003941 0.40115 7.43243
12 2FLI DX5 0.009897 0.40054 9.45946
13 2ZFZ ARG 0.02794 0.43151 10.1266
14 3KRR DQX 0.04048 0.40669 10.1351
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