Receptor
PDB id Resolution Class Description Source Keywords
3CL1 2.4 Å NON-ENZYME: OTHER M. LOTI CYCLIC-NUCLEOTIDE BINDING DOMAIN, CYCLIC-GMP BOUND RHIZOBIUM LOTI CYCLIC-NUCLEOTIDE BINDING MEMBRANE PROTEIN
Ref.: STRUCTURAL AND ENERGETIC ANALYSIS OF ACTIVATION BY A CYCLIC NUCLEOTIDE BINDING DOMAIN. J.MOL.BIOL. V. 381 655 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1;
A:2;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
K A:356;
B:2;
B:3;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
39.098 K [K+]
PCG A:402;
B:402;
Valid;
Valid;
none;
none;
submit data
345.205 C10 H12 N5 O7 P c1nc2...
POL B:200;
Invalid;
none;
submit data
60.095 C3 H8 O CCCO
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MUV 1.25 Å NON-ENZYME: OTHER M. LOTI CYCLIC-NUCLEOTIDE BINDING DOMAIN MUTANT DISPLAYING I LIGAND SELECTIVITY, CYCLIC-GMP BOUND MESORHIZOBIUM LOTI MLOTIK1 CNBD MUTANT CGMP-COMPLEX CYCLIC-NUCLEOTIDE BINDINGMEMBRANE PROTEIN DOMAIN METAL TRANSPORT NUCLEOTIDE BINDIN
Ref.: DETERMINANTS OF LIGAND SELECTIVITY IN A CYCLIC NUCLEOTIDE-REGULATED POTASSIUM CHANNEL. J.GEN.PHYSIOL. V. 144 41 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 1VP6 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 3CL1 - PCG C10 H12 N5 O7 P c1nc2c(n1[....
3 4MUV Kd = 336 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
4 3CLP - CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1VP6 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 3CL1 - PCG C10 H12 N5 O7 P c1nc2c(n1[....
3 4MUV Kd = 336 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
4 3CLP - CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1VP6 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 3CL1 - PCG C10 H12 N5 O7 P c1nc2c(n1[....
3 4MUV Kd = 336 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
4 3CLP - CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCG; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 1
2 35G 1 1
3 C2E 1 0.986111
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 2BA 0.534091 0.902778
12 CMP 0.534091 0.888889
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 5GP 0.468085 0.945946
20 G 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 GDP BEF 0.445545 0.8625
29 GDP 0.444444 0.933333
30 GP2 0.444444 0.897436
31 GNH 0.44 0.921053
32 P2G 0.4375 0.893333
33 G2P 0.436893 0.897436
34 GDP MG 0.435644 0.884615
35 ALF 5GP 0.431373 0.851852
36 GTP 0.431373 0.933333
37 GMV 0.431373 0.909091
38 G1R 0.427184 0.921053
39 GCP 0.427184 0.909091
40 GNP 0.423077 0.909091
41 GSP 0.423077 0.886076
42 G3D 0.423077 0.945946
43 GDP AF3 0.420561 0.851852
44 BEF GDP 0.419048 0.851852
45 GTP MG 0.419048 0.884615
46 GCP G 0.415094 0.896104
47 G4P 0.415094 0.945946
48 GAV 0.415094 0.897436
49 P1G 0.414141 0.881579
50 Y9Z 0.410714 0.843373
51 G G 0.409091 0.921053
52 GDP ALF 0.407407 0.851852
53 N6R 0.40708 0.818182
54 N6S 0.40708 0.818182
55 G3A 0.403509 0.934211
56 YGP 0.401786 0.8875
57 G5P 0.4 0.934211
58 0O2 0.4 0.945946
59 GPG 0.4 0.922078
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MUV; Ligand: PCG; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 4muv.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VJY 460 0.004412 0.43362 None
2 1ULE GLA GAL NAG 0.01024 0.42282 None
3 3G4Q MCH 0.007712 0.40911 None
4 5DQ8 FLF 0.01384 0.40882 None
5 5IKB KAI 0.003804 0.40737 None
6 1I7E IBS 0.02333 0.40198 None
7 1Z03 OCH 0.01493 0.40819 2.8169
8 3BY9 SIN 0.01699 0.40524 2.8169
9 1RYO OXL 0.003538 0.45645 3.52113
10 3VC3 C6P 0.01489 0.40204 3.52113
11 1D8C GLV 0.01632 0.41852 4.22535
12 2XMY CDK 0.03011 0.41681 4.22535
13 5JGA 6KC 0.008255 0.42071 4.92958
14 3PUR 2HG 0.01619 0.40874 4.92958
15 4P6X HCY 0.01833 0.40538 4.92958
16 3HYW DCQ 0.01238 0.41453 5.6338
17 1A8P FAD 0.008085 0.40625 5.6338
18 1LCF OXL 0.009008 0.4271 6.33803
19 1IF7 SBR 0.0385 0.42246 6.33803
20 1HZP DAO 0.01171 0.42312 7.04225
21 3JUC PCA 0.02155 0.40866 7.04225
22 4MKF AP5 0.02243 0.40833 7.04225
23 2J5V PCA 0.01502 0.40645 7.04225
24 4IMO PWZ 0.01989 0.40468 8.4507
25 4JH6 FCN 0.01315 0.40647 9.42029
26 4RJK PYR 0.009771 0.40905 10.5634
27 3G5D 1N1 0.0374 0.4068 10.5634
28 2XK9 XK9 0.02 0.40578 10.5634
29 4YZC STU 0.01931 0.40757 11.9718
30 4Y8D 49J 0.005086 0.40319 14.0845
31 5EYK 5U5 0.009644 0.41226 15.2542
32 5BYZ 4WE 0.007641 0.42104 16.1972
33 1L1Q 9DA 0.006447 0.41071 17.6056
34 3P7I P7I 0.02023 0.40151 21.1268
35 4OFG PCG 0.00000000024 0.7577 28.8732
36 3KCC CMP 0.00000000522 0.68211 30.9859
37 4N9I PCG 0.0000002823 0.65275 30.9859
38 5BV6 35G 0.00000000004778 0.77353 32.3944
39 3NOJ PYR 0.0103 0.42945 32.3944
40 3PNA CMP 0.0000000001107 0.80103 35.2113
41 1NE6 SP1 0.0000000003154 0.72852 35.2113
42 3OCP CMP 0.0000000003243 0.76451 35.9712
43 5H5O PCG 0.00001703 0.52556 36.4341
44 2XKO AKG 0.001414 0.46183 36.6197
45 2XHK AKG 0.001103 0.41287 36.6197
46 1CX4 CMP 0.000000002627 0.69172 37.3239
47 5C8W PCG 0.000000000947 0.64701 37.3239
48 5K8S CMP 0.0000000003653 0.70449 38.0282
49 5KJZ PCG 0.000000001144 0.70375 38.0282
50 5KBF CMP 0.00000000151 0.68371 38.0282
51 3SHR CMP 0.00000000009186 0.79059 38.7324
52 4AVB CMP 0.0000000005885 0.73961 38.7324
53 3OF1 CMP 0.000000001954 0.72739 38.7324
54 4KU7 PCG 0.0000000001008 0.77519 40.1408
55 5JAX 6J7 0.00000000007368 0.75648 42.2222
56 4NVP 7CH 0.00000000000251 0.83516 43.662
57 3I59 N6S 0.00000002845 0.64908 43.662
58 3I54 CMP 0.00000008708 0.62045 43.662
59 3I59 N6R 0.0000001248 0.62028 43.662
Pocket No.: 2; Query (leader) PDB : 4MUV; Ligand: PCG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4muv.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4MUV; Ligand: PCG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4muv.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4MUV; Ligand: PCG; Similar sites found: 21
This union binding pocket(no: 4) in the query (biounit: 4muv.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FV1 DYH 0.00373 0.43561 None
2 2Y9G LAT 0.01581 0.40971 None
3 2Y9G LBT 0.01581 0.40971 None
4 5EOB 5QQ 0.04586 0.40454 None
5 4U0I 0LI 0.02069 0.40386 2.8169
6 1NSA BEN 0.01085 0.41578 3.52113
7 4DE9 VTP 0.01495 0.41071 3.52113
8 1PN0 IPH 0.01862 0.42331 4.22535
9 1P7T PYR 0.02809 0.40337 5.6338
10 1K12 FUC 0.01897 0.40121 6.33803
11 2Y8L ADP 0.03409 0.41125 7.74648
12 5KBZ 3B2 0.02231 0.40678 7.74648
13 1I7A PHE 0.007243 0.41061 8.10811
14 4M8E 29V 0.006634 0.41749 8.4507
15 4WHZ 3NL 0.007039 0.44236 9.15493
16 5FXD H7Y 0.004432 0.41605 9.15493
17 5DG2 GAL GLC 0.002546 0.41331 9.62963
18 1WD4 AHR 0.008985 0.41246 9.85915
19 3HRD MCN 0.02653 0.40305 11.9718
20 1WUB OTP 0.03594 0.40307 12.6761
21 4XV1 904 0.02404 0.403 26.7606
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