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 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: SP1; 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: SP1; Similar ligands found: 75
No: Ligand Similarity coefficient
1 6SW 0.9871
2 PCG 0.9780
3 35G 0.9760
4 6J7 0.9546
5 CC7 0.9351
6 6SY 0.9289
7 5GP 0.9219
8 IMH 0.9168
9 1DA 0.9060
10 NOS 0.9055
11 3GP 0.9044
12 TBN 0.9028
13 8BR 0.8977
14 D5M 0.8964
15 8MF 0.8939
16 IMP 0.8938
17 TMP 0.8938
18 UFP 0.8933
19 MTP 0.8932
20 HPR 0.8915
21 PRH 0.8915
22 LRT 0.8910
23 5ID 0.8903
24 NYM 0.8892
25 DGP 0.8876
26 C4F 0.8873
27 GMP 0.8865
28 4UO 0.8864
29 G 0.8863
30 0NH 0.8863
31 71V 0.8854
32 2DT 0.8849
33 FDM 0.8844
34 0QX 0.8822
35 9RK 0.8818
36 LFK 0.8814
37 M77 0.8812
38 UMP 0.8783
39 CH 0.8783
40 U5P 0.8779
41 5FD 0.8777
42 5HU 0.8761
43 DU 0.8761
44 U 0.8761
45 JMQ 0.8753
46 XYP XYS 0.8752
47 MBY 0.8752
48 LOX XYP 0.8751
49 AGV 0.8749
50 DCM 0.8748
51 XYP XYP 0.8747
52 FMP 0.8746
53 C 0.8745
54 7XX 0.8720
55 8OG 0.8717
56 DDN 0.8710
57 VIB 0.8703
58 C5Q 0.8701
59 UMC 0.8698
60 9W8 0.8691
61 F01 0.8676
62 C5P 0.8672
63 HFS 0.8663
64 XYS XYS 0.8657
65 CHJ 0.8652
66 IXG 0.8649
67 IXE 0.8636
68 TYP 0.8634
69 AX6 0.8618
70 8CS 0.8585
71 PV2 0.8573
72 PFT 0.8566
73 1OX 0.8540
74 7ZO 0.8535
75 TOP 0.8535
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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