Receptor
PDB id Resolution Class Description Source Keywords
5KHI 2.1 Å NON-ENZYME: TRANSPORT HCN2 CNBD IN COMPLEX WITH PURINE RIBOSIDE-3', 5'-CYCLIC MONO (CPUMP) 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
6SX A:701;
Valid;
none;
Kd = 0.17 uM
314.191 C10 H11 N4 O6 P c1c2c...
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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 209 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 175 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 149 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
Ligand no: 1; Ligand: 6SX; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 6SX 1 1
2 6SZ 0.62963 0.939394
3 CMP 0.573171 0.953846
4 2BA 0.573171 0.939394
5 1OR 0.505376 0.815789
6 7CH 0.5 0.938462
7 6SW 0.472527 0.884058
8 N6R 0.471154 0.898551
9 N6S 0.471154 0.898551
10 35G 0.462366 0.847222
11 C2E 0.462366 0.861111
12 PCG 0.462366 0.847222
13 4BW 0.443396 0.861111
14 1YD 0.443396 0.861111
15 6JR 0.428571 0.911765
16 RP1 0.425287 0.885714
17 SP1 0.425287 0.885714
18 1SY 0.417391 0.861111
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: 10
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 3SHR CMP 18.6603
3 1NE6 SP1 25.8373
4 3OF1 CMP 25.8373
5 3OCP CMP 29.4964
6 4KU7 PCG 32.0261
7 4OFG PCG 33.3333
8 5C8W PCG 33.5664
9 3PNA CMP 35.0649
10 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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