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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 (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
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 : 5K8S; Ligand: CMP; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 5k8s.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2CHT TSA None
2 4Z7X 3CX None
3 4CS9 AMP None
4 1ZEI CRS None
5 3B6C SDN None
6 5AB1 BCD TA5 HP6 MAN 1.35135
7 5E58 CPZ 2.02703
8 1RYO OXL 2.7027
9 3VRV YSD 2.7027
10 4XFR CIT 2.7027
11 3LA3 2FT 3.37838
12 1RRC ADP 3.37838
13 5Y80 IRE 3.37838
14 4JGT PYR 3.37838
15 4NW6 2NS 3.37838
16 5EYK 5U5 4.05405
17 4C2V YJA 4.05405
18 3V8S 0HD 4.05405
19 2VSS V55 4.05405
20 1EB9 HBA 4.05405
21 3NOJ PYR 4.62185
22 3HAV ATP 4.72973
23 5JFS 6K0 4.72973
24 2J5V PCA 4.72973
25 3W6X HZP 4.72973
26 3H22 B53 4.72973
27 1SDW IYT 4.72973
28 1O5Q PYR 5.40541
29 2ZZV LAC 5.40541
30 5JFL NAD 5.40541
31 2WQN ADP 6.08108
32 2REG CHT 6.08108
33 3THR C2F 6.08108
34 5VC5 96M 6.08108
35 5BYK A3P 6.08108
36 5BYK OAQ 6.08108
37 1H6H PIB 6.29371
38 5YRL GLC GLC 6.33803
39 3AB4 THR 6.75676
40 3JUC PCA 6.75676
41 5HES 032 6.75676
42 1BYG STU 7.43243
43 3A76 SPD 7.43243
44 1D8C GLV 7.43243
45 4XV1 904 7.43243
46 4X1B MLI 8.10811
47 5E5U MLT 8.10811
48 1WUU GLA 8.10811
49 4B5W PYR 8.10811
50 5DEX GLY 8.10811
51 4Y0X ADP 8.10811
52 3GE7 AFQ 8.10811
53 3MTX PGT 8.78378
54 5O4J SAH 8.78378
55 5O4J 9KH 8.78378
56 2FLI DX5 9.45946
57 1Q19 SSC 10.1351
58 5CAD PCA 10.1351
59 3A4M ADP 10.1351
60 5QIN J2V 10.1351
61 5NDF UDP 10.1351
62 5V6F MAN BMA MAN 10.1449
63 2CYC TYR 10.8108
64 2OG2 MLI 11.4865
65 5KEW 6SB 12.5
66 1IXI 2HP 12.8378
67 2UXR ICT 14.8649
68 2XKO AKG 15.5405
69 2XHK AKG 15.5405
70 3WG3 A2G GAL NAG FUC 16.8919
71 4DC2 ADE 18.2432
72 4LIK CIT 20.9459
73 4NFN 2KC 22.973
74 5FII PHE 25.4902
75 4CYD CMP 29.0541
76 4AVB CMP 31.0811
77 5H5O PCG 31.7829
78 3I59 N6S 34.4595
79 3I59 N6R 34.4595
80 3I54 CMP 34.4595
81 2PTM CMP 35.1351
82 4NVP 7CH 36.4865
83 4MUV PCG 38.0282
84 3OCP CMP 38.8489
85 4N9I PCG 39.1892
86 3PNA CMP 39.8649
87 3KCC CMP 42.5676
88 5C8W PCG 44.0559
89 4KU7 PCG 45.9459
90 3SHR CMP 46.6216
Pocket No.: 2; Query (leader) PDB : 5K8S; Ligand: CMP; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 5k8s.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4XOE KGM 1.35135
2 1IT7 GUN 2.02703
3 5TPX 7H7 2.43902
4 5LGA 6VH 2.7027
5 4KYS VIB 2.7027
6 4Y8D 49J 3.37838
7 3NV6 CAM 4.05405
8 1XRO LEU 4.05405
9 3RG9 WRA 4.05405
10 3TTC ADP 4.05405
11 3WXL ADP 5.40541
12 4P83 U5P 5.40541
13 5MZI FAD 5.40541
14 5MZI FYK 5.40541
15 1RM0 NAI 6.08108
16 1RJW ETF 6.08108
17 5AEW BNL 6.08108
18 1RHC F42 ACN 6.75676
19 2ZFZ ARG 10.1266
20 1KSK URA 10.8108
21 4XAR 40F 11.4865
22 4BKS X6C 11.5385
23 1IK4 PGH 14.8649
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