Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP B:501;
A:501;
Valid;
Valid;
none;
none;
Kd = 6 nM
329.206 C10 H12 N5 O6 P c1nc(...
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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
3 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
4 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
5 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
7 5K8S Kd = 6 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 CMP 1 1
2 2BA 1 0.984848
3 SP1 0.757143 0.928571
4 RP1 0.757143 0.928571
5 1YD 0.727273 0.902778
6 4BW 0.727273 0.902778
7 1SY 0.653061 0.902778
8 1OR 0.635294 0.807692
9 4UR 0.626263 0.902778
10 7CH 0.580247 0.984615
11 6SX 0.573171 0.953846
12 6SZ 0.559524 0.984848
13 N6S 0.535354 0.914286
14 N6R 0.535354 0.914286
15 C2E 0.534091 0.902778
16 35G 0.534091 0.888889
17 PCG 0.534091 0.888889
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 5CD 0.5 0.811594
21 XYA 0.5 0.826087
22 ACK 0.5 0.897059
23 ADN 0.5 0.826087
24 RAB 0.5 0.826087
25 6SW 0.494382 0.9
26 5AD 0.493151 0.776119
27 5N5 0.486842 0.8
28 75G 0.483146 0.890411
29 A4D 0.480519 0.8
30 M2T 0.475 0.736842
31 MTA 0.469136 0.777778
32 CC5 0.466667 0.850746
33 EP4 0.4625 0.756757
34 DTA 0.45679 0.816901
35 QQX 0.452381 0.835616
36 AMP 0.447059 0.927536
37 A 0.447059 0.927536
38 QQY 0.447059 0.847222
39 3DH 0.440476 0.777778
40 AMP MG 0.436782 0.875
41 3AM 0.435294 0.913043
42 ABM 0.431818 0.901408
43 J7C 0.431818 0.75
44 A2D 0.431818 0.928571
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 6RE 0.425287 0.74026
49 SRA 0.425287 0.876712
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 AP2 0.422222 0.864865
53 A12 0.422222 0.864865
54 BA3 0.422222 0.928571
55 MAO 0.422222 0.740741
56 NEC 0.420455 0.726027
57 A3G 0.420455 0.780822
58 DSH 0.420455 0.727273
59 AOC 0.420455 0.802817
60 BEF ADP 0.419355 0.84
61 SFG 0.419355 0.753425
62 ADP BEF 0.419355 0.84
63 6JR 0.419048 0.927536
64 B4P 0.417582 0.928571
65 5AS 0.417582 0.741176
66 AP5 0.417582 0.928571
67 ADP 0.417582 0.901408
68 A3N 0.41573 0.767123
69 APC 0.414894 0.864865
70 SON 0.413043 0.864865
71 AN2 0.413043 0.888889
72 EEM 0.412371 0.691358
73 GJV 0.411111 0.730769
74 GGZ 0.41 0.78481
75 OVE 0.409091 0.863014
76 ADP MG 0.408602 0.863014
77 AU1 0.408602 0.876712
78 M33 0.408602 0.888889
79 CA0 0.408602 0.876712
80 ADX 0.408602 0.810127
81 A3P 0.406593 0.927536
82 5X8 0.404255 0.767123
83 50T 0.404255 0.888889
84 ATP 0.404255 0.901408
85 ACP 0.404255 0.876712
86 VO4 ADP 0.40404 0.888889
87 ADP VO4 0.40404 0.888889
88 SAM 0.402062 0.691358
89 0UM 0.401961 0.7
90 AQP 0.4 0.901408
91 APR 0.4 0.901408
92 PRX 0.4 0.876712
93 AR6 0.4 0.901408
94 5FA 0.4 0.901408
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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