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Receptor
PDB id Resolution Class Description Source Keywords
1Q3E 1.9 Å NON-ENZYME: TRANSPORT HCN2J 443-645 IN THE PRESENCE OF CGMP MUS MUSCULUS CNBD C-LINKER PACEMAKER HCN CHANNEL CYCLIC NUCLEOTIDE CGMP ION CHANNEL LIGAND TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR MODULATION AND AGONIST SPECIFI HCN PACEMAKER CHANNELS NATURE V. 425 200 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PCG A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
345.205 C10 H12 N5 O7 P c1nc2...
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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: PCG; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 35G 1 1
2 C2E 1 0.986111
3 PCG 1 1
4 4BW 0.806818 0.986111
5 1YD 0.806818 0.986111
6 5GP 5GP 0.743902 0.945205
7 4UR 0.731959 0.986111
8 6SW 0.627907 0.957747
9 1YC 0.616162 0.958333
10 6J7 0.58427 0.946667
11 CMP 0.534091 0.888889
12 2BA 0.534091 0.902778
13 GMP 0.53012 0.84
14 1SY 0.495575 0.986111
15 SGP 0.483871 0.835443
16 6SZ 0.483871 0.902778
17 3GP 0.478261 0.932432
18 1OR 0.474747 0.729412
19 G 0.468085 0.945946
20 5GP 0.468085 0.945946
21 7CH 0.467391 0.875
22 6SX 0.462366 0.847222
23 6JR 0.457944 0.930556
24 G2R 0.457143 0.897436
25 GPX 0.451923 0.906667
26 GP3 0.44898 0.934211
27 2GP 0.446809 0.92
28 GP2 0.444444 0.897436
29 GDP 0.444444 0.933333
30 GNH 0.44 0.921053
31 P2G 0.4375 0.893333
32 G2P 0.436893 0.897436
33 GMV 0.431373 0.909091
34 GTP 0.431373 0.933333
35 ALF 5GP 0.431373 0.851852
36 G1R 0.427184 0.921053
37 GCP 0.427184 0.909091
38 G3D 0.423077 0.945946
39 9GM 0.423077 0.909091
40 GSP 0.423077 0.886076
41 GNP 0.423077 0.909091
42 GDP AF3 0.420561 0.851852
43 G4P 0.415094 0.945946
44 GAV 0.415094 0.897436
45 P1G 0.414141 0.881579
46 Y9Z 0.410714 0.843373
47 GCP G 0.409091 0.906667
48 GDP ALF 0.407407 0.851852
49 ALF GDP 0.407407 0.851852
50 N6R 0.40708 0.818182
51 N6S 0.40708 0.818182
52 G G 0.40708 0.934211
53 G3A 0.403509 0.934211
54 YGP 0.401786 0.8875
55 GPG 0.4 0.922078
56 G5P 0.4 0.934211
57 0O2 0.4 0.945946
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: 98
This union binding pocket(no: 1) in the query (biounit: 4nvp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7A PHE None
2 3M3E GAL A2G NPO None
3 2XB8 XNW None
4 4Z1D PEP 1.91388
5 4PGK Y69 1.91388
6 6AR9 3L4 1.91388
7 1NXJ GLV 2.18579
8 4CZ1 VNJ 2.39234
9 5JSP DQY 2.48756
10 4AVB CMP 2.87081
11 1DMH MCT 2.87081
12 5NDB 8TW 2.87081
13 4MNS 2AX 3.14465
14 1BZY IMU 3.34928
15 1ELI PYC 3.34928
16 1WD4 AHR 3.34928
17 3OKI OKI 3.34928
18 3B6C SDN 3.82775
19 1B63 ANP 3.82775
20 1GJW GLC 3.82775
21 3FV1 DYH 4.30622
22 3NOJ PYR 4.30622
23 1M5B BN1 4.30622
24 4F2Q QUS 4.30622
25 4TVD BGC 4.30622
26 1T0S BML 4.30622
27 1II5 GLU 4.30622
28 2D6M LBT 4.40252
29 3FSY SCA 4.78469
30 5JGA 6KC 4.78469
31 4X1B MLI 4.78469
32 3VMG 9CA 4.78469
33 4GN8 ASO 4.78469
34 1HZP DAO 4.78469
35 2WLG SOP 4.78469
36 2CJF RP4 5.09554
37 5XVG 8FX 5.26316
38 2XZ9 PYR 5.74163
39 3B8I OXL 5.74163
40 4LIK CIT 5.74163
41 4YLZ LAT NAG GAL 5.88235
42 3MTX PGT 5.96026
43 3OYW TDG 5.97015
44 3E85 BSU 6.32911
45 6FA4 D1W 6.35838
46 4Z7X 3CX 6.69856
47 2P69 PLP 6.69856
48 3ITJ FAD 6.69856
49 6IIU A8X 6.69856
50 4ONA UW1 6.69856
51 5EK3 5PK 6.69856
52 2X32 OTP 6.70391
53 3QFA FAD 6.89655
54 2DKD NG1 7.17703
55 4NW6 2NS 7.6555
56 4C91 REL 7.6555
57 2GN4 UD1 7.6555
58 5DT6 GLU 7.6555
59 5H5O PCG 7.75194
60 1ULE GLA GAL NAG 8
61 3THR C2F 8.13397
62 1PN0 IPH 8.61244
63 2X34 UQ8 8.61244
64 6D61 4AA 9.56938
65 5DQ8 FLF 10.0478
66 3A76 SPD 10.2273
67 1Q19 SSC 11.0048
68 6CHP F0Y 12.4224
69 5IKB KAI 12.4402
70 5E5U MLT 13.8756
71 1U9L ASN ARG PRO ILE LEU SER LEU 15.7143
72 5HV7 RBL 15.7895
73 2V92 ATP 16.092
74 2V92 AMP 16.092
75 3CF6 SP1 17.7034
76 3SHR CMP 18.6603
77 2AWN ADP 19.6172
78 3KCC CMP 21.5311
79 4N9I PCG 22.9665
80 1CX4 CMP 23.445
81 3I54 CMP 23.9234
82 3I59 N6S 23.9234
83 3I59 N6R 23.9234
84 4CYD CMP 24.4444
85 5Z84 CHD 24.6575
86 5KJZ PCG 25.3333
87 1NE6 SP1 25.8373
88 3OF1 CMP 25.8373
89 5KBF CMP 25.8373
90 3OCP CMP 29.4964
91 4KU7 PCG 32.0261
92 4OFG PCG 33.3333
93 5C8W PCG 33.5664
94 3PNA CMP 35.0649
95 5JAX 6J7 36.2963
96 5K8S CMP 36.4865
97 5BV6 35G 41.4474
98 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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