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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 1443 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 1205 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 1039 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: 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 : 4MUV; Ligand: PCG; Similar sites found with APoc: 108
This union binding pocket(no: 1) in the query (biounit: 4muv.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6D61 4AA None
2 1VJY 460 None
3 4GN8 ASO None
4 1ONI BEZ None
5 1ULE GLA GAL NAG None
6 3G4Q MCH None
7 5DQ8 FLF None
8 5T7I LAT NAG GAL None
9 1Z83 AP5 None
10 1I7E IBS None
11 5QIN J2V 1.40845
12 5TPV TYD 1.96078
13 4TVD BGC 2.11268
14 4KYS VIB 2.11268
15 4QXB OGA 2.11268
16 1I06 TZL 2.11268
17 1Z03 OCH 2.8169
18 3BY9 SIN 2.8169
19 1RYO OXL 3.52113
20 6FCH PRP 3.52113
21 3VC3 C6P 3.52113
22 1Q19 SSC 4.22535
23 2FR6 CTN 4.22535
24 4F2Q QUS 4.22535
25 1D8C GLV 4.22535
26 2XMY CDK 4.22535
27 5DRB 5FJ 4.22535
28 2FR6 URI 4.22535
29 4LIK CIT 4.92958
30 5JGA 6KC 4.92958
31 5E5U MLT 4.92958
32 3PUR 2HG 4.92958
33 3HYW DCQ 5.6338
34 6CGZ HL6 5.6338
35 4WOE 3S5 5.6338
36 1A8P FAD 5.6338
37 5OVL NAP 5.6338
38 4JCA CIT 5.6338
39 5OVK NDP 5.6338
40 3THR C2F 6.33803
41 1LCF OXL 6.33803
42 3FYP PEP 6.33803
43 2ZUX RAM 6.33803
44 2IXB NAD 6.33803
45 2IXB A2G 6.33803
46 1HZP DAO 7.04225
47 2D6M LBT 7.04225
48 2J5V PCA 7.04225
49 3JUC PCA 7.04225
50 4MKF AP5 7.04225
51 2V92 ATP 7.74648
52 2V92 AMP 7.74648
53 6CI9 NAP 7.74648
54 1E8G FCR 8.4507
55 1KSK URA 8.4507
56 4IMO PWZ 8.4507
57 4ZCW 4NG 8.4507
58 4NW6 2NS 9.15493
59 5OC1 ANN 9.15493
60 5DT6 GLU 9.15493
61 1VLT ASP 9.15493
62 5MB4 NAG 9.15493
63 3H78 BE2 9.15493
64 4JH6 FCN 9.42029
65 4Y24 TD2 9.85915
66 4RJK PYR 10.5634
67 2XK9 XK9 10.5634
68 6ES0 BW8 11.2676
69 6B2W AG2 11.9718
70 5JSP DQY 11.9718
71 4YZC STU 11.9718
72 5X80 SAL 11.9718
73 4L9Z COA 13.3803
74 4Y8D 49J 14.0845
75 5EYK 5U5 15.2542
76 4Z1D PEP 16.1972
77 1L1Q 9DA 17.6056
78 3I7S PYR 17.6056
79 5HSS 64Z 17.6056
80 2XZ9 PYR 18.3099
81 3P7I P7I 21.1268
82 3LA3 2FT 28.169
83 4OFG PCG 28.8732
84 3KCC CMP 30.9859
85 4N9I PCG 30.9859
86 5BV6 35G 32.3944
87 3NOJ PYR 32.3944
88 3PNA CMP 35.2113
89 1NE6 SP1 35.2113
90 3OCP CMP 35.9712
91 5H5O PCG 36.4341
92 2XHK AKG 36.6197
93 2XKO AKG 36.6197
94 5C8W PCG 37.3239
95 1CX4 CMP 37.3239
96 5K8S CMP 38.0282
97 5KJZ PCG 38.0282
98 5KBF CMP 38.0282
99 4AVB CMP 38.7324
100 3SHR CMP 38.7324
101 3OF1 CMP 38.7324
102 2PTM CMP 40.1408
103 4KU7 PCG 40.1408
104 5JAX 6J7 42.2222
105 4NVP 7CH 43.662
106 3I54 CMP 43.662
107 3I59 N6S 43.662
108 3I59 N6R 43.662
Pocket No.: 2; Query (leader) PDB : 4MUV; Ligand: PCG; Similar sites found with APoc: 65
This union binding pocket(no: 2) in the query (biounit: 4muv.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3FV1 DYH None
2 5IKB KAI None
3 2Y9G LAT None
4 2Y9G LBT None
5 2WLG SOP None
6 5EOB 5QQ None
7 3KP6 SAL None
8 3PP0 03Q None
9 1I82 BGC BGC None
10 1BZY IMU None
11 3B8I OXL 2.11268
12 4WGF HX2 2.11268
13 5IFK HPA 2.11268
14 6HL7 CP 2.8169
15 1PMO PLR 2.8169
16 2REG CHT 2.8169
17 4U0I 0LI 2.8169
18 3X0V FAD 2.8169
19 1PVN MZP 2.8169
20 6G0X RAM GLC GLA NAG NDG NAG 3.52113
21 1NSA BEN 3.52113
22 3SXS PP2 3.52113
23 1RJW ETF 3.52113
24 1PN0 IPH 4.22535
25 5H9Q TD2 4.22535
26 3VRY B43 4.22535
27 4R5Z PMP 4.63215
28 4YLZ LAT NAG GAL 4.92958
29 2NU8 COA 4.92958
30 3HDY FAD 5.6338
31 3HDY GDU 5.6338
32 3HDY FDA 5.6338
33 1SDW IYT 5.6338
34 1TZD ADP 5.6338
35 2AWN ADP 5.6338
36 1P7T PYR 5.6338
37 5NEA 8V8 6.33803
38 6FA4 D1W 6.33803
39 1LBT T80 6.33803
40 1K12 FUC 6.33803
41 2Y8L ADP 7.74648
42 5KBZ 3B2 7.74648
43 1QIN GIP 7.74648
44 3WV6 GAL BGC 7.74648
45 3NV3 GAL NAG MAN 7.97101
46 1I7A PHE 8.10811
47 4M8E 29V 8.4507
48 2GRU NAD 8.4507
49 5UN9 NHT 8.4507
50 3MQG ACO 8.4507
51 5FXD H7Y 9.15493
52 5DG2 GAL GLC 9.62963
53 1WD4 AHR 9.85915
54 3OYW TDG 10.4478
55 3G5D 1N1 10.5634
56 3E8N VRA 10.5634
57 3E8N ATP 10.5634
58 4Z87 GDP 11.2676
59 5UC4 83S 11.2676
60 3HRD MCN 11.9718
61 1WUB OTP 12.6761
62 5I0U DCY 14.7887
63 5Z20 OXM 20.4225
64 3SAO NKN 22.5352
65 4XV1 904 26.7606
Pocket No.: 3; Query (leader) PDB : 4MUV; Ligand: PCG; 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: 4muv.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4MUV; Ligand: PCG; 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: 4muv.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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