Receptor
PDB id Resolution Class Description Source Keywords
1NE4 2.4 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF RP-CAMP BINDING R1A SUBUNIT OF CAMP- DEPENDENT PROTEIN KINASE BOS TAURUS CAMP-DEPENDENT PROTEIN KINASE R1A SUBUNIT CAMP ANALOG RP-CAMP CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF RIALPHA SUBUNIT OF CYCLIC ADENOSINE 5'-MONOPHOSPHATE (CAMP)-DEPENDENT PROTEIN KINASE COMPLEXED WITH (R(P))-ADENOSINE 3',5'-CYCLIC MONOPHOSPHOTHIOATE AND (S(P))-ADENOSINE 3',5'-CYCLIC MONOPHOSPHOTHIOATE, THE PHOSPHOTHIOATE ANALOG
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RP1 A:401;
A:601;
Valid;
Valid;
none;
none;
submit data
345.272 C10 H12 N5 O5 P S c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NE6 2.3 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF SP-CAMP BINDING R1A SUBUNIT OF CAMP- DEPENDENT PROTEIN KINASE BOS TAURUS CAMP-DEPENDENT PROTEIN KINASE R1A SUBUNIT CAMP ANALOG SP-CAMP CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF RIALPHA SUBUNIT OF CYCLIC ADENOSINE 5'-MONOPHOSPHATE (CAMP)-DEPENDENT PROTEIN KINASE COMPLEXED WITH (R(P))-ADENOSINE 3',5'-CYCLIC MONOPHOSPHOTHIOATE AND (S(P))-ADENOSINE 3',5'-CYCLIC MONOPHOSPHOTHIOATE, THE PHOSPHOTHIOATE ANALOG
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
2 1NE4 - RP1 C10 H12 N5 O5 P S 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 261 families.
1 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
2 1NE4 - RP1 C10 H12 N5 O5 P S 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 12 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 (2D)
Ligand no: 1; Ligand: RP1; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 RP1 1 1
2 SP1 1 1
3 2BA 0.757143 0.915493
4 CMP 0.757143 0.928571
5 4BW 0.580645 0.844156
6 1YD 0.580645 0.844156
7 Y3J 0.542857 0.702703
8 5AD 0.529412 0.722222
9 QQX 0.519481 0.90411
10 ADN 0.514286 0.77027
11 XYA 0.514286 0.77027
12 RAB 0.514286 0.77027
13 5CD 0.513889 0.756757
14 AF2 AF2 AF2 AF2 AF2 AF2 0.512195 0.789474
15 1SY 0.509615 0.844156
16 CC5 0.5 0.791667
17 4UR 0.5 0.844156
18 5N5 0.5 0.746667
19 NWW 0.493151 0.712329
20 A4D 0.493151 0.77027
21 MTA 0.480519 0.75
22 75G 0.476744 0.932432
23 EP4 0.473684 0.708861
24 1OR 0.472527 0.759036
25 DTA 0.467532 0.810811
26 M2T 0.467532 0.7125
27 7D7 0.458333 0.72
28 ACK 0.45679 0.835616
29 3AD 0.453333 0.780822
30 SRA 0.451219 0.918919
31 1YC 0.45098 0.818182
32 NWQ 0.45 0.693333
33 3DH 0.45 0.75
34 3AM 0.444444 0.851351
35 KL2 0.443038 0.789474
36 J7C 0.440476 0.703704
37 LMS 0.439024 0.804878
38 QQY 0.439024 0.890411
39 ZAS 0.439024 0.721519
40 A 0.439024 0.864865
41 AMP 0.439024 0.864865
42 6RE 0.433735 0.695122
43 AMP MG 0.433735 0.851351
44 2AM 0.432099 0.84
45 NEC 0.428571 0.679487
46 DSH 0.428571 0.703704
47 N5O 0.428571 0.696203
48 AOC 0.428571 0.75
49 A3G 0.428571 0.730769
50 6SX 0.425287 0.885714
51 A3N 0.423529 0.717949
52 A2D 0.423529 0.866667
53 45A 0.423529 0.842105
54 ABM 0.423529 0.842105
55 EEM 0.419355 0.651163
56 GJV 0.418605 0.686747
57 S4M 0.418605 0.647727
58 N5A 0.418605 0.670886
59 OVE 0.416667 0.88
60 ADX 0.41573 0.82716
61 6SZ 0.41573 0.915493
62 BA3 0.413793 0.866667
63 MAO 0.413793 0.697674
64 A12 0.413793 0.810127
65 A3P 0.413793 0.864865
66 AP2 0.413793 0.810127
67 7CH 0.413793 0.914286
68 50T 0.411111 0.831169
69 5X8 0.411111 0.74026
70 SFG 0.411111 0.705128
71 S7M 0.410526 0.670588
72 B4P 0.409091 0.866667
73 5AS 0.409091 0.758621
74 AP5 0.409091 0.866667
75 ADP 0.409091 0.842105
76 NWZ 0.406593 0.682927
77 APC 0.406593 0.810127
78 5F1 0.405063 0.688312
79 ADP MG 0.404494 0.84
80 A7D 0.404494 0.753247
81 ADP BEF 0.404494 0.84
82 A3S 0.404494 0.74026
83 AN2 0.404494 0.831169
84 SON 0.404494 0.810127
85 AT4 0.404494 0.881579
86 7D5 0.402439 0.805195
87 AGS 0.402174 0.894737
88 AD9 0.402174 0.820513
89 SA8 0.402174 0.666667
90 M33 0.4 0.831169
91 CA0 0.4 0.820513
92 MHZ 0.4 0.659091
93 N6S 0.4 0.853333
94 N6R 0.4 0.853333
95 AU1 0.4 0.820513
Similar Ligands (3D)
Ligand no: 1; Ligand: RP1; Similar ligands found: 56
No: Ligand Similarity coefficient
1 PCG 0.9758
2 35G 0.9756
3 6SW 0.9691
4 6J7 0.9555
5 CC7 0.9293
6 6SY 0.9208
7 IMH 0.9100
8 5GP 0.9062
9 8MF 0.9030
10 3GP 0.9016
11 1DA 0.9014
12 NOS 0.9011
13 D5M 0.8998
14 TBN 0.8973
15 NYM 0.8944
16 UFP 0.8933
17 TMP 0.8922
18 FMC 0.8915
19 PRH 0.8897
20 HPR 0.8897
21 MDR 0.8889
22 MTP 0.8888
23 5ID 0.8877
24 DGP 0.8868
25 IMP 0.8866
26 2DT 0.8864
27 C4F 0.8840
28 GMP 0.8836
29 UMP 0.8826
30 DU 0.8825
31 U 0.8824
32 C 0.8824
33 9RK 0.8822
34 0NH 0.8809
35 QNI 0.8808
36 LRT 0.8790
37 DCM 0.8781
38 5HU 0.8752
39 U5P 0.8747
40 JMQ 0.8742
41 DDN 0.8726
42 C5P 0.8723
43 CH 0.8723
44 FDM 0.8722
45 71V 0.8722
46 MBY 0.8713
47 VIB 0.8711
48 IXG 0.8706
49 F91 0.8692
50 7XX 0.8686
51 G 0.8682
52 AGV 0.8662
53 8OG 0.8592
54 PV2 0.8590
55 4UO 0.8556
56 XDI 0.8545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NE6; Ligand: SP1; Similar sites found with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 1ne6.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6HQ7 PCG 14.4876
2 6HQ7 PCG 14.4876
3 3KCC CMP 18.0769
4 3KCC CMP 18.0769
5 2PTM CMP 22.7273
6 4NVP 7CH 25.8373
7 4MUV PCG 35.2113
8 4MUV PCG 35.2113
9 4MUV PCG 35.2113
10 4MUV PCG 35.2113
11 4OFG PCG 45.1389
12 3SHR CMP 46.9965
13 3SHR CMP 46.9965
14 5BV6 35G 47.3684
15 4KU7 PCG 47.7124
Pocket No.: 2; Query (leader) PDB : 1NE6; Ligand: SP1; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 1ne6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2PTM CMP 22.7273
2 4MUV PCG 35.2113
3 4MUV PCG 35.2113
4 3SHR CMP 46.9965
5 3SHR CMP 46.9965
6 5BV6 35G 47.3684
7 4KU7 PCG 47.7124
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