Receptor
PDB id Resolution Class Description Source Keywords
5KHJ 2.01 Å NON-ENZYME: TRANSPORT HCN2 CNBD IN COMPLEX WITH URIDINE-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
6SY B:701;
A:701;
 Valid;
Valid;
 none;
none;
 Kd = 1.33 uM
306.166 C9 H11 N2 O8 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: 6SY; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 6SY 1 1
2 CC7 0.594595 0.940298
3 URI 0.43662 0.80597
4 UUA 0.430556 0.742424
5 CJB 0.418919 0.791045
6 DKX 0.402597 0.742857
Similar Ligands (3D)
Ligand no: 1; Ligand: 6SY; Similar ligands found: 84
No: Ligand Similarity coefficient
1 CMP 0.9537
2 SP1 0.9289
3 PCG 0.9252
4 6SW 0.9236
5 RP1 0.9208
6 6SX 0.9192
7 UMP 0.9172
8 7CH 0.9105
9 FT3 0.9064
10 75G 0.9046
11 35G 0.9033
12 FT1 0.9012
13 FT2 0.8992
14 U5P 0.8987
15 TCL 0.8983
16 6SZ 0.8957
17 7G1 0.8955
18 8OB 0.8952
19 JA3 0.8948
20 VIB 0.8948
21 KUP 0.8944
22 69K 0.8933
23 6J7 0.8928
24 AMP 0.8920
25 DCM 0.8916
26 FB4 0.8912
27 QTD 0.8898
28 C 0.8882
29 8OE 0.8875
30 DU 0.8869
31 JVD 0.8856
32 QTV 0.8840
33 DCN 0.8838
34 27M 0.8827
35 IGP 0.8825
36 C5P 0.8820
37 QTJ 0.8792
38 W1G 0.8791
39 CH 0.8788
40 PV4 0.8781
41 LOX XYP 0.8763
42 43F 0.8763
43 A8K 0.8755
44 TMP 0.8753
45 ADN 0.8753
46 5R9 0.8751
47 2DT 0.8749
48 JFS 0.8741
49 XYP XYP 0.8727
50 J47 0.8724
51 4EU 0.8721
52 E9P 0.8712
53 XYS XYS 0.8704
54 DBE 0.8703
55 TPM 0.8701
56 2OH 0.8697
57 XYP XYS 0.8696
58 UMC 0.8696
59 BZM 0.8680
60 DDN 0.8675
61 4MP 0.8661
62 TCC 0.8658
63 2HI 0.8654
64 DBM 0.8645
65 FPL 0.8640
66 ISC 0.8632
67 CUH 0.8630
68 4K2 0.8625
69 MBY 0.8623
70 C5Q 0.8623
71 MJ5 0.8620
72 28E 0.8600
73 JPB 0.8599
74 EMU 0.8598
75 QTK 0.8595
76 CH8 0.8583
77 FDM 0.8582
78 7XX 0.8569
79 9W8 0.8561
80 QTS 0.8560
81 HX8 0.8558
82 5GP 0.8537
83 4L2 0.8532
84 S0F 0.8524
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