Receptor
PDB id Resolution Class Description Source Keywords
4KU7 1.65 Å EC: 2.7.11.12 STRUCTURES OF PKGI REVEAL A CGMP-SELECTIVE ACTIVATION MECHAN HOMO SAPIENS CYCLIC NUCLEOTIDE BINDING DOMAIN CGMP SIGNALING PROTEIN
Ref.: STRUCTURAL BASIS FOR CYCLIC-NUCLEOTIDE SELECTIVITY CGMP-SELECTIVE ACTIVATION OF PKG I. STRUCTURE V. 22 116 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IOD A:406;
A:405;
A:422;
A:401;
A:416;
A:403;
A:414;
A:407;
A:423;
A:421;
A:408;
A:409;
A:420;
A:419;
A:404;
A:402;
A:418;
A:424;
A:413;
A:410;
A:415;
A:412;
A:411;
A:417;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
PCG A:425;
Valid;
none;
Kd = 12 nM
345.205 C10 H12 N5 O7 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KU7 1.65 Å EC: 2.7.11.12 STRUCTURES OF PKGI REVEAL A CGMP-SELECTIVE ACTIVATION MECHAN HOMO SAPIENS CYCLIC NUCLEOTIDE BINDING DOMAIN CGMP SIGNALING PROTEIN
Ref.: STRUCTURAL BASIS FOR CYCLIC-NUCLEOTIDE SELECTIVITY CGMP-SELECTIVE ACTIVATION OF PKG I. STRUCTURE V. 22 116 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4QX5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5JAX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
2 5J48 - 6FW C16 H15 Cl N5 O7 P S c1cc(ccc1S....
3 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
4 4QX5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
5 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
3 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
4 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
5 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
7 5K8S Kd = 6 nM 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 : 4KU7; Ligand: PCG; Similar sites found: 126
This union binding pocket(no: 1) in the query (biounit: 4ku7.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZSI 4R1 0.004986 0.41793 None
2 5M06 ADP 0.005882 0.4124 None
3 3FSM 2NC 0.02323 0.40937 None
4 3KA2 2NC 0.04047 0.40914 None
5 2VN9 GVD 0.005108 0.40125 None
6 4Z7X 3CX 0.0004179 0.40354 2.61438
7 5ML3 DL3 0.01999 0.41475 2.68456
8 4AG8 AXI 0.001065 0.47647 3.26797
9 3VHE 42Q 0.001746 0.45902 3.26797
10 4ASE AV9 0.0019 0.45423 3.26797
11 5TA6 79D 0.008248 0.42314 3.26797
12 1WVC CTP 0.01042 0.41527 3.26797
13 4QJP V1F 0.01224 0.41189 3.26797
14 4LOO SB4 0.01308 0.40037 3.26797
15 1RE8 BD2 0.01697 0.42492 3.92157
16 2VUT NAD 0.01363 0.4081 3.92157
17 2V58 LZJ 0.03775 0.40605 3.92157
18 5LXC 7AA 0.009793 0.40427 3.92157
19 1UZN NAP 0.01199 0.40017 3.92157
20 5L53 NAP 0.01853 0.40011 3.92157
21 3SXS PP2 0.0009471 0.45807 4.57516
22 4FL3 ANP 0.002401 0.44086 4.57516
23 4U0I 0LI 0.00819 0.42733 4.57516
24 1WMA NDP 0.02388 0.41723 4.57516
25 1WMA AB3 0.02388 0.41723 4.57516
26 4XLI 1N1 0.005492 0.41598 4.57516
27 2YAK OSV 0.01734 0.40994 4.57516
28 4CSV STI 0.01426 0.40559 4.57516
29 5U98 1KX 0.04056 0.41385 5.05051
30 2WLG SOP 0.002944 0.4703 5.22876
31 5NKB 8ZT 0.00145 0.47565 5.88235
32 5DRB 5FJ 0.003108 0.46286 5.88235
33 4F4P 0SB 0.008794 0.44846 5.88235
34 5VCV 1N1 0.004228 0.43261 5.88235
35 3O26 NDP 0.01165 0.41975 5.88235
36 4KBA 1QM 0.01122 0.4166 5.88235
37 4OB6 S2T 0.007676 0.4092 5.88235
38 3PE2 E1B 0.03482 0.40871 5.88235
39 5W4W 9WG 0.02224 0.40581 5.88235
40 4YMJ 4EJ 0.002375 0.40074 5.88235
41 3MWS 017 0.02173 0.4075 6.06061
42 5K21 6QF 0.004737 0.4085 6.38298
43 5FBN 5WF 0.003019 0.45262 6.53595
44 3PP0 03Q 0.004855 0.43288 6.53595
45 4NFN 2KC 0.003149 0.42722 6.53595
46 1KGQ SCO 0.02884 0.41615 6.53595
47 1KGQ NPI 0.02788 0.41615 6.53595
48 4Q0L V14 0.02111 0.40038 6.53595
49 5A5W GUO 0.01224 0.42855 6.71937
50 4X7Q 3YR 0.004035 0.42433 6.73077
51 5HCY 60D 0.003541 0.45801 7.18954
52 5HES 032 0.002309 0.44167 7.18954
53 4YZN 4K5 0.006974 0.42051 7.18954
54 2B9J ADP 0.008346 0.40751 7.18954
55 2B9H ADP 0.01028 0.40721 7.18954
56 2FXV 5GP 0.01838 0.40182 7.18954
57 3TTI KBI 0.02267 0.40162 7.18954
58 3MTX PGT 0.008932 0.42672 7.28477
59 4YZC STU 0.00125 0.47424 7.84314
60 3THR C2F 0.003721 0.42384 7.84314
61 3TTC ADP 0.006548 0.42347 7.84314
62 3FW3 ETS 0.004813 0.42275 7.84314
63 1Y57 MPZ 0.01236 0.40858 7.84314
64 1IT7 GUN 0.004799 0.4085 7.84314
65 4Y8D 49J 0.0005102 0.46633 8.49673
66 3VRY B43 0.002504 0.44522 8.49673
67 4GAH 0ET 0.01976 0.40319 8.49673
68 4NW6 2NS 0.02983 0.4006 8.49673
69 2X2M X2M 0.001511 0.45042 9.15033
70 5DQ8 FLF 0.005193 0.42832 9.15033
71 2Y88 2ER 0.01008 0.42873 9.80392
72 4UAL 3FV 0.004693 0.42126 9.80392
73 1M13 HYF 0.01169 0.42091 9.80392
74 5ODQ 9SB 0.01492 0.4077 9.80392
75 3MVH WFE 0.0229 0.40396 9.80392
76 3LA3 2FT 0.003203 0.40369 9.80392
77 5JKG 6LF 0.0006069 0.49124 10.4575
78 4CKU P2F 0.01078 0.42503 10.4575
79 1EYQ NAR 0.00438 0.40493 10.4575
80 2Y6O 1N1 0.00183 0.44647 11.1111
81 2WEI VGG 0.001503 0.43977 11.1111
82 4YGF AZM 0.00643 0.41682 11.1111
83 1H74 ADP 0.01928 0.41237 11.7647
84 3V66 D3A 0.02565 0.41211 11.7647
85 2XKO AKG 0.002886 0.40692 11.7647
86 1VPV PLM 0.02157 0.40132 11.7647
87 2XHK AKG 0.00606 0.40026 11.7647
88 2XMY CDK 0.0007261 0.50945 12.4183
89 1OPK P16 0.002087 0.45664 12.4183
90 4BCM T7Z 0.006958 0.41119 12.4183
91 3GC8 B45 0.01279 0.40623 12.4183
92 2QF7 AGS 0.02149 0.40276 12.4183
93 4G31 0WH 0.002704 0.45374 13.0719
94 3VPD ANP 0.009982 0.41137 14.3791
95 5LXT ACP 0.004893 0.42789 15.0327
96 5H2U 1N1 0.007916 0.41062 15.6863
97 2BPM 529 0.04696 0.4078 15.6863
98 2AJ4 ANP 0.01182 0.40434 15.6863
99 2V7O DRN 0.004594 0.40196 15.6863
100 5DA3 58V 0.006658 0.40174 15.6863
101 4USF 6UI 0.004526 0.43119 16.3399
102 4Y7U 2KH 0.01469 0.41222 16.9935
103 2GJ5 VD3 0.03042 0.40546 16.9935
104 3G5D 1N1 0.004415 0.45862 17.6471
105 4L3L 5FI 0.02307 0.4038 18.9542
106 4WO4 JLS 0.03599 0.40453 21.5686
107 5EYK 5U5 0.001048 0.46681 22.8758
108 4C2V YJA 0.002985 0.44758 25
109 4N9I PCG 0.00000005643 0.70591 29.4118
110 3KCC CMP 0.000000007571 0.69556 29.4118
111 4XV1 904 0.01133 0.42278 29.4118
112 4CYD CMP 0.0000002379 0.6186 31.3725
113 3E5A VX6 0.0211 0.40039 31.8182
114 4NVP 7CH 0.0000000003563 0.74529 32.0261
115 5H5O PCG 0.00001386 0.53364 32.5581
116 3I59 N6S 0.0000002555 0.62373 33.9869
117 3I59 N6R 0.0000006358 0.60512 33.9869
118 3I54 CMP 0.000001151 0.58682 33.9869
119 3PNA CMP 0.0000000000152 0.76081 34.6405
120 4AVB CMP 0.00000004674 0.64363 34.6405
121 3CF6 SP1 0.0000001155 0.63317 36.6013
122 1CX4 CMP 0.000000009347 0.68765 39.8693
123 4MUV PCG 0.0000000001008 0.77519 40.1408
124 3OF1 CMP 0.0000000002643 0.72879 42.4837
125 5KBF CMP 0.0000000005625 0.73615 43.7908
126 1NE6 SP1 0.00000000005884 0.78604 47.7124
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