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 218 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 176 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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5J48 - 6FW C16 H15 Cl N5 O7 P S c1cc(ccc1S....
2 3PNA - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 5T3N Kd = 9.1 nM 75G C10 H11 Cl N5 O5 P S c1nc2c(nc(....
5 5JIX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
6 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
7 1NE4 - RP1 C10 H12 N5 O5 P S c1nc(c2c(n....
8 5KBF Kd = 1.2 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 1CX4 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RP1; Similar ligands found: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 SP1 1 1
2 RP1 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 XYA 0.514286 0.77027
11 ADN 0.514286 0.77027
12 RAB 0.514286 0.77027
13 5CD 0.513889 0.756757
14 1SY 0.509615 0.844156
15 5N5 0.5 0.746667
16 4UR 0.5 0.844156
17 CC5 0.5 0.791667
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 QQY 0.439024 0.890411
35 AMP 0.439024 0.864865
36 A 0.439024 0.864865
37 6RE 0.433735 0.695122
38 2AM 0.432099 0.84
39 AMP MG 0.428571 0.818182
40 DSH 0.428571 0.703704
41 NEC 0.428571 0.679487
42 A3G 0.428571 0.730769
43 AOC 0.428571 0.75
44 6SX 0.425287 0.885714
45 A2D 0.423529 0.866667
46 A3N 0.423529 0.717949
47 ABM 0.423529 0.842105
48 EEM 0.419355 0.651163
49 S4M 0.418605 0.647727
50 GJV 0.418605 0.686747
51 OVE 0.416667 0.88
52 6SZ 0.41573 0.915493
53 ADX 0.41573 0.82716
54 MAO 0.413793 0.697674
55 7CH 0.413793 0.914286
56 BA3 0.413793 0.866667
57 A3P 0.413793 0.864865
58 AP2 0.413793 0.810127
59 A12 0.413793 0.810127
60 ADP BEF 0.411111 0.7875
61 BEF ADP 0.411111 0.7875
62 5X8 0.411111 0.74026
63 50T 0.411111 0.831169
64 SFG 0.411111 0.705128
65 S7M 0.410526 0.670588
66 5AS 0.409091 0.758621
67 B4P 0.409091 0.866667
68 AP5 0.409091 0.866667
69 ADP 0.409091 0.842105
70 APC 0.406593 0.810127
71 5F1 0.405063 0.688312
72 A3S 0.404494 0.74026
73 SON 0.404494 0.810127
74 A7D 0.404494 0.753247
75 AN2 0.404494 0.831169
76 7D5 0.402439 0.805195
77 AGS 0.402174 0.894737
78 AD9 0.402174 0.820513
79 SAP 0.402174 0.894737
80 SA8 0.402174 0.666667
81 CA0 0.4 0.820513
82 N6R 0.4 0.853333
83 M33 0.4 0.831169
84 ADP MG 0.4 0.807692
85 MHZ 0.4 0.659091
86 AU1 0.4 0.820513
87 N6S 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ne6.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NE6; Ligand: SP1; Similar sites found: 64
This union binding pocket(no: 2) in the query (biounit: 1ne6.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TV1 36M 0.01633 0.40622 1.19522
2 5DG2 GAL GLC 0.004217 0.42764 1.48148
3 1KSK URA 0.01808 0.40157 1.7094
4 4YZC STU 0.01336 0.41531 1.76678
5 5F6U 5VK 0.008396 0.41519 1.91083
6 5EOB 5QQ 0.01296 0.42938 2.12014
7 2WEI VGG 0.002619 0.42643 2.12014
8 4Y8D 49J 0.003128 0.41212 2.12014
9 5MOB A8S 0.008789 0.41063 2.15517
10 1ULE GLA GAL NAG 0.02345 0.40162 3.33333
11 1HZP DAO 0.005763 0.43817 3.53357
12 4CLI 5P8 0.01459 0.41935 3.53357
13 5HES 032 0.001995 0.43566 3.88693
14 1H3F TYE 0.01471 0.40844 3.88693
15 1Y0G 8PP 0.03528 0.40041 4.18848
16 3E7O 35F 0.01159 0.41372 4.24028
17 4WOE 3S5 0.02032 0.40418 4.24028
18 4CCW VKC 0.02321 0.40137 4.24028
19 2CXG GLC GLC 0.02116 0.40084 4.24028
20 5H2U 1N1 0.003888 0.40224 4.49438
21 4U0I 0LI 0.007151 0.4224 4.59364
22 1D8C GLV 0.01127 0.43505 4.947
23 1Q19 SSC 0.005313 0.43539 5.30035
24 5MJA 7O3 0.004173 0.41724 5.65371
25 5JFS 6K0 0.0178 0.41231 5.65371
26 2BLE 5GP 0.01524 0.4043 5.65371
27 3JUC PCA 0.0207 0.40996 5.88235
28 2X4Z X4Z 0.006086 0.42945 6.00707
29 4XV1 904 0.007869 0.42292 6.00707
30 2J5V PCA 0.009519 0.42157 6.00707
31 4USF 6UI 0.0113 0.40464 6.00707
32 2YMZ LAT 0.002946 0.44463 6.15385
33 4Z7X 3CX 0.002407 0.45651 6.30252
34 4MCC 21X 0.009395 0.41136 6.50407
35 4KBA 1QM 0.01673 0.40132 6.71378
36 1SLT NDG GAL 0.01147 0.4193 6.71642
37 1P7T PYR 0.02077 0.41748 7.06714
38 1A78 TDG 0.01698 0.40841 7.46269
39 3M3E GAL A2G NPO 0.00569 0.4342 8.07453
40 5KEW 6SB 0.02054 0.40232 9.72222
41 1VBH PEP 0.01905 0.40401 10.2473
42 4D2S DYK 0.002459 0.4322 10.9541
43 3HMO STU 0.004112 0.41347 10.9541
44 3H9R TAK 0.01137 0.40958 10.9541
45 1V0O INR 0.005419 0.40191 12.3675
46 3LA3 2FT 0.003412 0.44262 13.1687
47 2XHK AKG 0.003391 0.44062 14.4144
48 2XKO AKG 0.004146 0.438 14.4144
49 3NW7 LGV 0.001907 0.46467 14.841
50 3KCC CMP 0.0000002325 0.60816 18.0769
51 3CF6 SP1 0.00000004017 0.63533 19.788
52 4ASE AV9 0.00973 0.41208 19.788
53 4CYD CMP 0.0000001451 0.61063 21.7778
54 3I54 CMP 0.0000004228 0.59006 22.49
55 3I59 N6S 0.000001054 0.57873 22.49
56 3I59 N6R 0.000006018 0.54478 22.49
57 4AVB CMP 0.000000008849 0.68496 22.9682
58 4NVP 7CH 0.000000001673 0.70718 25.8373
59 5H5O PCG 0.00004215 0.50772 31.7829
60 4MUV PCG 0.0000000003154 0.72852 35.2113
61 4OFG PCG 0.0000000002742 0.75501 45.1389
62 3SHR CMP 0.00000000007965 0.79353 46.9965
63 5BV6 35G 0.0000000003268 0.6861 47.3684
64 4KU7 PCG 0.00000000005884 0.78604 47.7124
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