Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7CH A:800;
Valid;
none;
Kd = 27 nM
328.218 C11 H13 N4 O6 P c1cn(...
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: 7CH; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 7CH 1 1
2 KT2 0.633663 0.888889
3 2BA 0.580247 0.969697
4 CMP 0.580247 0.984615
5 6SX 0.5 0.938462
6 TBN 0.5 0.823529
7 1OR 0.494624 0.794872
8 6SZ 0.488636 0.969697
9 C2E 0.467391 0.888889
10 PCG 0.467391 0.875
11 35G 0.467391 0.875
12 MTH 0.463415 0.774648
13 1YD 0.447619 0.888889
14 4BW 0.447619 0.888889
15 6SW 0.445652 0.885714
16 6JR 0.432692 0.913043
17 N6S 0.420561 0.9
18 N6R 0.420561 0.9
19 SP1 0.413793 0.914286
20 RP1 0.413793 0.914286
21 7DD 0.413043 0.9
22 4UR 0.412281 0.888889
23 1SY 0.408696 0.888889
24 7DT 0.4 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 7CH; Similar ligands found: 55
No: Ligand Similarity coefficient
1 75G 0.9354
2 5GP 0.9345
3 AMP 0.9219
4 6J7 0.9140
5 CC7 0.9123
6 6SY 0.9105
7 3GP 0.9028
8 D5M 0.8968
9 0QX 0.8913
10 IMH 0.8889
11 IMP 0.8852
12 CWU 0.8841
13 LFK 0.8837
14 LOX XYP 0.8831
15 DGP 0.8825
16 C5Q 0.8822
17 JMQ 0.8822
18 ADN 0.8820
19 TMP 0.8816
20 9W8 0.8790
21 3AM 0.8787
22 LRT 0.8782
23 XYP XYS 0.8779
24 NXB 0.8777
25 5N5 0.8766
26 XYP XYP 0.8760
27 7D5 0.8744
28 MQ1 0.8738
29 MTA 0.8733
30 XYS XYS 0.8729
31 M77 0.8718
32 5AD 0.8717
33 9KL 0.8715
34 8MF 0.8696
35 AGV 0.8692
36 CHJ 0.8688
37 IXG 0.8667
38 7FZ 0.8659
39 HFS 0.8657
40 MBY 0.8655
41 5CK 0.8654
42 5ID 0.8650
43 PRH 0.8648
44 C4F 0.8624
45 TYP 0.8624
46 SIJ 0.8620
47 5F1 0.8609
48 5FD 0.8594
49 7ZO 0.8591
50 PZJ 0.8590
51 8OG 0.8587
52 HPR 0.8567
53 F91 0.8562
54 6WR 0.8515
55 7CS 0.8512
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
APoc FAQ
Feedback