Receptor
PDB id Resolution Class Description Source Keywords
5KHG 2.24 Å NON-ENZYME: TRANSPORT HCN2 CNBD IN COMPLEX WITH CYTIDINE-3', 5'-CYCLIC MONOPHOSPHA 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
CC7 A:701;
Valid;
none;
Kd = 20.23 uM
305.181 C9 H12 N3 O7 P C1[C@...
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: CC7; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 CC7 1 1
2 6SY 0.594595 0.940298
3 CTN 0.452055 0.802817
4 AR3 0.452055 0.802817
5 I5A 0.445946 0.788732
6 DKZ 0.417722 0.743243
7 C3P 0.402439 0.887324
Similar Ligands (3D)
Ligand no: 1; Ligand: CC7; Similar ligands found: 69
No: Ligand Similarity coefficient
1 CMP 0.9475
2 SP1 0.9351
3 RP1 0.9293
4 6SW 0.9210
5 6SX 0.9199
6 35G 0.9151
7 PCG 0.9146
8 7CH 0.9123
9 UMP 0.9117
10 75G 0.9065
11 FT2 0.9063
12 7G1 0.9029
13 FT3 0.9010
14 JA3 0.9000
15 6SZ 0.8989
16 FT1 0.8969
17 69K 0.8967
18 TCL 0.8957
19 8OB 0.8945
20 QTD 0.8944
21 FB4 0.8943
22 6J7 0.8932
23 XYP XYP 0.8914
24 QTJ 0.8904
25 AMP 0.8903
26 LOX XYP 0.8899
27 VIB 0.8894
28 9W7 0.8873
29 YUG 0.8855
30 U5P 0.8836
31 KUP 0.8833
32 43F 0.8828
33 8OE 0.8821
34 JFS 0.8819
35 DCM 0.8803
36 H5E 0.8797
37 DCN 0.8793
38 QTV 0.8776
39 URI 0.8769
40 W1G 0.8757
41 848 0.8752
42 XYS XYS 0.8743
43 J47 0.8727
44 5R9 0.8724
45 AX8 0.8709
46 XYP XYS 0.8694
47 MBY 0.8677
48 CUH 0.8677
49 S46 0.8676
50 UMC 0.8668
51 4EU 0.8665
52 TPM 0.8660
53 TCC 0.8653
54 DU 0.8650
55 JPB 0.8648
56 E9P 0.8646
57 A45 0.8641
58 DBM 0.8631
59 2HI 0.8624
60 9W8 0.8601
61 JVD 0.8601
62 7XX 0.8597
63 LFK 0.8590
64 QTK 0.8588
65 4WF 0.8576
66 XIL 0.8567
67 MJ5 0.8539
68 4MP 0.8532
69 ISC 0.8511
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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