Receptor
PDB id Resolution Class Description Source Keywords
5KHH 1.77 Å NON-ENZYME: TRANSPORT HCN2 CNBD IN COMPLEX WITH INOSINE-3', 5'-CYCLIC MONOPHOSPHAT MUS MUSCULUS PROTEIN-LIGAND COMPLEX CYCILC NUCLEOTIDE BINDING DOMAIN IOTRANSPORT TRANSPORT PROTEIN
Ref.: CYCLIC PURINE AND PYRIMIDINE NUCLEOTIDES BIND TO TH ION CHANNEL AND VARIABLY PROMOTE C-TERMINAL DOMAIN INTERACTIONS AND OPENING. STRUCTURE V. 24 1629 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6SW A:701;
 Valid;
 none;
 Kd = 49.32 uM
330.191 C10 H11 N4 O7 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NVP 2.5 Å NON-ENZYME: TRANSPORT STRUCTURE OF THE CYCLIC NUCLEOTIDE-BINDING DOMAIN OF HCN4 CH COMPLEXED WITH 7-CH-CAMP HOMO SAPIENS CYCLIC NUCLEOTIDE BINDING DOMAIN POTASSIUM/SODIUM HYPERPOLAACTIVATED CYCLIC NUCLEOTIDE-GATED CHANNEL CYTOPLASMIC DOMATRANSPORT PROTEIN
Ref.: CYCLIC NUCLEOTIDE MAPPING OF HYPERPOLARIZATION-ACTI CYCLIC NUCLEOTIDE-GATED (HCN) CHANNELS. ACS CHEM.BIOL. V. 9 1128 2014
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 1Q3E - PCG C10 H12 N5 O7 P c1nc2c(n1[....
2 5KHH Kd = 49.32 uM 6SW C10 H11 N4 O7 P c1nc2c(n1[....
3 1Q43 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 2Q0A - PCG C10 H12 N5 O7 P c1nc2c(n1[....
5 3ETQ - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 3BPZ - CMP C10 H12 N5 O6 P c1nc(c2c(n....
7 1Q5O - CMP C10 H12 N5 O6 P c1nc(c2c(n....
8 5KHI Kd = 0.17 uM 6SX C10 H11 N4 O6 P c1c2c(ncn1....
9 5KHK Kd = 0.41 uM 6SZ C10 H12 N5 O6 P c1c2c(nc(n....
10 5KHG Kd = 20.23 uM CC7 C9 H12 N3 O7 P C1[C@@H]2[....
11 3U10 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
12 5KHJ Kd = 1.33 uM 6SY C9 H11 N2 O8 P C1[C@@H]2[....
13 4NVP Kd = 27 nM 7CH C11 H13 N4 O6 P c1cn(c2c1c....
14 3U11 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
15 3OTF Kd = 0.83 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1Q3E - PCG C10 H12 N5 O7 P c1nc2c(n1[....
2 5KHH Kd = 49.32 uM 6SW C10 H11 N4 O7 P c1nc2c(n1[....
3 1Q43 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 2Q0A - PCG C10 H12 N5 O7 P c1nc2c(n1[....
5 3ETQ - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 3BPZ - CMP C10 H12 N5 O6 P c1nc(c2c(n....
7 1Q5O - CMP C10 H12 N5 O6 P c1nc(c2c(n....
8 5KHI Kd = 0.17 uM 6SX C10 H11 N4 O6 P c1c2c(ncn1....
9 5KHK Kd = 0.41 uM 6SZ C10 H12 N5 O6 P c1c2c(nc(n....
10 5KHG Kd = 20.23 uM CC7 C9 H12 N3 O7 P C1[C@@H]2[....
11 3U10 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
12 5KHJ Kd = 1.33 uM 6SY C9 H11 N2 O8 P C1[C@@H]2[....
13 4NVP Kd = 27 nM 7CH C11 H13 N4 O6 P c1cn(c2c1c....
14 3U11 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
15 3OTF Kd = 0.83 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
16 2PTM - CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 1Q3E - PCG C10 H12 N5 O7 P c1nc2c(n1[....
2 5KHH Kd = 49.32 uM 6SW C10 H11 N4 O7 P c1nc2c(n1[....
3 1Q43 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 2Q0A - PCG C10 H12 N5 O7 P c1nc2c(n1[....
5 3ETQ - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 3BPZ - CMP C10 H12 N5 O6 P c1nc(c2c(n....
7 1Q5O - CMP C10 H12 N5 O6 P c1nc(c2c(n....
8 5KHI Kd = 0.17 uM 6SX C10 H11 N4 O6 P c1c2c(ncn1....
9 5KHK Kd = 0.41 uM 6SZ C10 H12 N5 O6 P c1c2c(nc(n....
10 5KHG Kd = 20.23 uM CC7 C9 H12 N3 O7 P C1[C@@H]2[....
11 3U10 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
12 5KHJ Kd = 1.33 uM 6SY C9 H11 N2 O8 P C1[C@@H]2[....
13 4NVP Kd = 27 nM 7CH C11 H13 N4 O6 P c1cn(c2c1c....
14 3U11 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
15 3OTF Kd = 0.83 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
16 2PTM - CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6SW; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 6SW 1 1
2 PCG 0.627907 0.957747
3 35G 0.627907 0.957747
4 C2E 0.627907 0.944444
5 1YD 0.524272 0.944444
6 4BW 0.524272 0.944444
7 NOS 0.518519 0.819444
8 4UR 0.495495 0.944444
9 CMP 0.494382 0.9
10 2BA 0.494382 0.914286
11 6SX 0.472527 0.884058
12 KT2 0.465517 0.944444
13 6SZ 0.462366 0.887324
14 IMP 0.456522 0.930556
15 5GP 5GP 0.453608 0.90411
16 7CH 0.445652 0.885714
17 1OR 0.44 0.756098
18 6JR 0.439252 0.942857
19 IDP 0.43299 0.917808
20 6J7 0.418367 0.906667
21 R5I 0.415842 0.917808
22 R7I 0.415842 0.917808
23 1SY 0.415254 0.944444
24 1YC 0.410714 0.916667
25 SIB 0.407767 0.75641
Similar Ligands (3D)
Ligand no: 1; Ligand: 6SW; Similar ligands found: 55
No: Ligand Similarity coefficient
1 SP1 0.9871
2 RP1 0.9691
3 5GP 0.9448
4 75G 0.9403
5 AMP 0.9342
6 6SY 0.9236
7 CC7 0.9210
8 D5M 0.9135
9 3GP 0.8990
10 ADN 0.8968
11 DGP 0.8928
12 IMH 0.8909
13 7D5 0.8896
14 LFK 0.8893
15 LOX XYP 0.8893
16 0QX 0.8880
17 9RK 0.8875
18 5N5 0.8840
19 8OG 0.8825
20 TMP 0.8823
21 FMC 0.8823
22 XYP XYS 0.8804
23 3AD 0.8795
24 LRT 0.8780
25 C5Q 0.8778
26 QTJ 0.8769
27 NXB 0.8758
28 9W8 0.8756
29 2DT 0.8754
30 XYP XYP 0.8754
31 5AD 0.8744
32 JMQ 0.8727
33 M77 0.8723
34 G 0.8707
35 PRH 0.8702
36 AGV 0.8701
37 5ID 0.8688
38 UFP 0.8686
39 MBY 0.8685
40 CHJ 0.8684
41 XYS XYS 0.8681
42 C4F 0.8679
43 MQ1 0.8673
44 IXG 0.8672
45 8MF 0.8668
46 MTA 0.8654
47 5CK 0.8626
48 TYP 0.8621
49 9KL 0.8620
50 1OX 0.8609
51 TOP 0.8596
52 HFS 0.8593
53 PZJ 0.8589
54 F91 0.8549
55 FMP 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NVP; Ligand: 7CH; Similar sites found with APoc: 29
This union binding pocket(no: 1) in the query (biounit: 4nvp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4AVB CMP 2.87081
2 4AVB CMP 2.87081
3 3SHR CMP 18.6603
4 3SHR CMP 18.6603
5 3SHR CMP 18.6603
6 3SHR CMP 18.6603
7 6HQ7 PCG 23.445
8 6HQ7 PCG 23.445
9 3OF1 CMP 25.8373
10 5KBF CMP 25.8373
11 1NE6 SP1 25.8373
12 3OF1 CMP 25.8373
13 3OCP CMP 29.4964
14 3OCP CMP 29.4964
15 4KU7 PCG 32.0261
16 4OFG PCG 33.3333
17 5C8W PCG 33.5664
18 5C8W PCG 33.5664
19 5C8W PCG 33.5664
20 5C8W PCG 33.5664
21 5C8W PCG 33.5664
22 3PNA CMP 35.0649
23 3PNA CMP 35.0649
24 3PNA CMP 35.0649
25 3PNA CMP 35.0649
26 4MUV PCG 43.662
27 4MUV PCG 43.662
28 4MUV PCG 43.662
29 4MUV PCG 43.662
Pocket No.: 2; Query (leader) PDB : 4NVP; Ligand: 7CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4nvp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4NVP; Ligand: 7CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4nvp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4NVP; Ligand: 7CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4nvp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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