Receptor
PDB id Resolution Class Description Source Keywords
5KBF 2 Å EC: 2.7.11.11 CAMP BOUND PFPKA-R (141-441) 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;
B:502;
A:501;
A:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1.2 nM
329.206 C10 H12 N5 O6 P c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KBF 2 Å EC: 2.7.11.11 CAMP BOUND PFPKA-R (141-441) 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5KBF Kd = 1.2 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5KBF Kd = 1.2 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3PNA - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
3 1NE4 - RP1 C10 H12 N5 O5 P S c1nc(c2c(n....
4 5KBF Kd = 1.2 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 0.984848
2 CMP 1 1
3 RP1 0.757143 0.928571
4 SP1 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 N6R 0.535354 0.914286
14 N6S 0.535354 0.914286
15 PCG 0.534091 0.888889
16 35G 0.534091 0.888889
17 C2E 0.534091 0.902778
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 XYA 0.5 0.826087
21 5CD 0.5 0.811594
22 ACK 0.5 0.897059
23 RAB 0.5 0.826087
24 ADN 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 LMS 0.447059 0.7875
37 AMP 0.447059 0.927536
38 QQY 0.447059 0.847222
39 A 0.447059 0.927536
40 3DH 0.440476 0.777778
41 3AM 0.435294 0.913043
42 A2D 0.431818 0.928571
43 J7C 0.431818 0.75
44 ABM 0.431818 0.901408
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 SRA 0.425287 0.876712
49 6RE 0.425287 0.74026
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 BA3 0.422222 0.928571
53 A12 0.422222 0.864865
54 AP2 0.422222 0.864865
55 MAO 0.422222 0.740741
56 DSH 0.420455 0.727273
57 NEC 0.420455 0.726027
58 AOC 0.420455 0.802817
59 A3G 0.420455 0.780822
60 SFG 0.419355 0.753425
61 6JR 0.419048 0.927536
62 ADP 0.417582 0.901408
63 AP5 0.417582 0.928571
64 5AS 0.417582 0.741176
65 B4P 0.417582 0.928571
66 A3N 0.41573 0.767123
67 APC 0.414894 0.864865
68 AN2 0.413043 0.888889
69 SON 0.413043 0.864865
70 AT4 0.413043 0.864865
71 EEM 0.412371 0.691358
72 GJV 0.411111 0.730769
73 GGZ 0.41 0.78481
74 OVE 0.409091 0.863014
75 M33 0.408602 0.888889
76 ADX 0.408602 0.810127
77 AU1 0.408602 0.876712
78 CA0 0.408602 0.876712
79 A3P 0.406593 0.927536
80 5X8 0.404255 0.767123
81 ATP 0.404255 0.901408
82 ACP 0.404255 0.876712
83 HEJ 0.404255 0.901408
84 50T 0.404255 0.888889
85 ADP VO4 0.40404 0.888889
86 VO4 ADP 0.40404 0.888889
87 SAM 0.402062 0.691358
88 0UM 0.401961 0.7
89 AR6 0.4 0.901408
90 AQP 0.4 0.901408
91 5FA 0.4 0.901408
92 APR 0.4 0.901408
93 PRX 0.4 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KBF; Ligand: CMP; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 5kbf.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2PTM CMP 26.2626
2 4OFG PCG 41.6667
3 4KU7 PCG 43.7908
4 3SHR CMP 45.485
5 3OCP CMP 48.2014
Pocket No.: 2; Query (leader) PDB : 5KBF; Ligand: CMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5kbf.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KBF; Ligand: CMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5kbf.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5KBF; Ligand: CMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5kbf.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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