Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SP1 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 283 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 235 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 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: SP1; Similar ligands found: 89
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 1YD 0.580645 0.844156
6 4BW 0.580645 0.844156
7 Y3J 0.542857 0.702703
8 5AD 0.529412 0.722222
9 QQX 0.519481 0.90411
10 RAB 0.514286 0.77027
11 XYA 0.514286 0.77027
12 ADN 0.514286 0.77027
13 5CD 0.513889 0.756757
14 1SY 0.509615 0.844156
15 CC5 0.5 0.791667
16 5N5 0.5 0.746667
17 4UR 0.5 0.844156
18 A4D 0.493151 0.77027
19 MTA 0.480519 0.75
20 75G 0.476744 0.932432
21 EP4 0.473684 0.708861
22 1OR 0.472527 0.759036
23 DTA 0.467532 0.810811
24 M2T 0.467532 0.7125
25 7D7 0.458333 0.72
26 ACK 0.45679 0.835616
27 3AD 0.453333 0.780822
28 SRA 0.451219 0.918919
29 1YC 0.45098 0.818182
30 3DH 0.45 0.75
31 3AM 0.444444 0.851351
32 J7C 0.440476 0.703704
33 ZAS 0.439024 0.721519
34 LMS 0.439024 0.804878
35 QQY 0.439024 0.890411
36 AMP 0.439024 0.864865
37 A 0.439024 0.864865
38 6RE 0.433735 0.695122
39 2AM 0.432099 0.84
40 NEC 0.428571 0.679487
41 AOC 0.428571 0.75
42 DSH 0.428571 0.703704
43 N5O 0.428571 0.696203
44 A3G 0.428571 0.730769
45 6SX 0.425287 0.885714
46 ABM 0.423529 0.842105
47 A3N 0.423529 0.717949
48 45A 0.423529 0.842105
49 A2D 0.423529 0.866667
50 EEM 0.419355 0.651163
51 S4M 0.418605 0.647727
52 N5A 0.418605 0.670886
53 GJV 0.418605 0.686747
54 OVE 0.416667 0.88
55 6SZ 0.41573 0.915493
56 ADX 0.41573 0.82716
57 BA3 0.413793 0.866667
58 AP2 0.413793 0.810127
59 A3P 0.413793 0.864865
60 MAO 0.413793 0.697674
61 7CH 0.413793 0.914286
62 A12 0.413793 0.810127
63 5X8 0.411111 0.74026
64 SFG 0.411111 0.705128
65 50T 0.411111 0.831169
66 S7M 0.410526 0.670588
67 5AS 0.409091 0.758621
68 B4P 0.409091 0.866667
69 ADP 0.409091 0.842105
70 AP5 0.409091 0.866667
71 APC 0.406593 0.810127
72 5F1 0.405063 0.688312
73 AN2 0.404494 0.831169
74 SON 0.404494 0.810127
75 ADP MG 0.404494 0.84
76 A3S 0.404494 0.74026
77 AT4 0.404494 0.881579
78 A7D 0.404494 0.753247
79 7D5 0.402439 0.805195
80 AGS 0.402174 0.894737
81 SAP 0.402174 0.894737
82 SA8 0.402174 0.666667
83 AD9 0.402174 0.820513
84 AU1 0.4 0.820513
85 M33 0.4 0.831169
86 N6S 0.4 0.853333
87 MHZ 0.4 0.659091
88 CA0 0.4 0.820513
89 N6R 0.4 0.853333
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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