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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 8 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 7 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
3 4QX5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
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 : 4KU7; Ligand: PCG; Similar sites found with APoc: 220
This union binding pocket(no: 1) in the query (biounit: 4ku7.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2VN9 GVD None
2 2YJ0 420 None
3 4ZSI 4R1 None
4 5M06 ADP None
5 3EKK GS2 None
6 3FSM 2NC None
7 3KA2 2NC None
8 4YEE 4CQ None
9 1IS3 LAT 1.48148
10 6HH6 A3R 1.96078
11 1KQR MNA 1.96078
12 4YLZ LAT NAG GAL 1.96078
13 4Z7X 3CX 2.61438
14 4XJ6 GH3 2.61438
15 4P83 U5P 2.61438
16 5WXU FLC 2.61438
17 5ML3 DL3 2.68456
18 4AG8 AXI 3.26797
19 3VHE 42Q 3.26797
20 4ASE AV9 3.26797
21 5TA6 79D 3.26797
22 5E2N V14 3.26797
23 5IFK HPA 3.26797
24 3TAY MN0 3.26797
25 2GU8 796 3.92157
26 6A1G 9OL 3.92157
27 1RE8 BD2 3.92157
28 5OVK NDP 3.92157
29 6BYM HC3 3.92157
30 3B6C SDN 3.92157
31 2VUT NAD 3.92157
32 5OVL NAP 3.92157
33 4V1F BQ1 3.92157
34 2V58 LZJ 3.92157
35 1UZN NAP 3.92157
36 5L53 NAP 3.92157
37 4K26 SFF 3.92157
38 5EW9 5VC 4.57516
39 4FL3 ANP 4.57516
40 1LCF OXL 4.57516
41 4U0I 0LI 4.57516
42 3FU7 3DM 4.57516
43 1RJW ETF 4.57516
44 4D52 GIV 4.57516
45 4D52 GXL 4.57516
46 1WMA AB3 4.57516
47 1WMA NDP 4.57516
48 2YAK OSV 4.57516
49 5EO8 TFU 4.57516
50 3SXS PP2 4.57516
51 4CSV STI 4.57516
52 1WW5 SGA BGC 4.57516
53 4CQM NAP 4.57516
54 4U0W 16G 4.57516
55 3E8N ATP 4.57516
56 3E8N VRA 4.57516
57 5U98 1KX 5.05051
58 2WLG SOP 5.22876
59 5JFS 6K0 5.22876
60 1RYO OXL 5.22876
61 6CI9 NAP 5.22876
62 6ES0 BW8 5.22876
63 3IT1 TLA 5.22876
64 1BZY IMU 5.52995
65 5F6U 5VK 5.73248
66 5DRB 5FJ 5.88235
67 4F4P 0SB 5.88235
68 3M3E GAL A2G NPO 5.88235
69 5VCV 1N1 5.88235
70 6GQM F8H 5.88235
71 3O26 NDP 5.88235
72 4KBA 1QM 5.88235
73 1NSA BEN 5.88235
74 2J5V PCA 5.88235
75 5EH0 5NW 5.88235
76 1Z03 OCH 5.88235
77 4WOE 3S5 5.88235
78 4OB6 S2T 5.88235
79 5W4W 9WG 5.88235
80 4YMJ 4EJ 5.88235
81 3NOJ PYR 5.88235
82 4R8L ASP 5.88235
83 3MWS 017 6.06061
84 5K21 6QF 6.38298
85 5FBN 5WF 6.53595
86 3PP0 03Q 6.53595
87 4NFN 2KC 6.53595
88 1T9D P22 6.53595
89 4LIK CIT 6.53595
90 1KGQ SCO 6.53595
91 1KGQ NPI 6.53595
92 4WW8 VD9 6.53595
93 5Y80 IRE 6.53595
94 6FE1 V14 6.53595
95 5ZCT ANP 6.53595
96 5A5W GUO 6.71937
97 4X7Q 3YR 6.73077
98 5HES 032 7.18954
99 3B8I OXL 7.18954
100 5HCY 60D 7.18954
101 4GN8 ASO 7.18954
102 4YZN 4K5 7.18954
103 1RRC ADP 7.18954
104 2B9J ADP 7.18954
105 2B9H ADP 7.18954
106 1VMK GUN 7.18954
107 1KQF MGD 7.18954
108 2FXV 5GP 7.18954
109 3TTI KBI 7.18954
110 3X0V FAD 7.18954
111 3MTX PGT 7.28477
112 4X1B MLI 7.84314
113 4YZC STU 7.84314
114 3MAG 3MA 7.84314
115 4YVN EBS 7.84314
116 3THR C2F 7.84314
117 3TTC ADP 7.84314
118 3FW3 ETS 7.84314
119 1IT7 GUN 7.84314
120 4M52 M52 7.84314
121 5ME4 HP4 7.84314
122 1Y57 MPZ 7.84314
123 1WUU GLA 7.84314
124 2HK5 1BM 8.49673
125 3VRY B43 8.49673
126 4Y8D 49J 8.49673
127 4PNI KQQ 8.49673
128 5EYG NAP 8.49673
129 4GAH 0ET 8.49673
130 4NW6 2NS 8.49673
131 2X2M X2M 9.15033
132 5DQ8 FLF 9.15033
133 6GWR FEW 9.15033
134 5F2T PLM 9.15033
135 4JGT PYR 9.15033
136 3LA3 2FT 9.80392
137 2Y88 2ER 9.80392
138 4UAL 3FV 9.80392
139 1M13 HYF 9.80392
140 5BVE 4VG 9.80392
141 5ODQ 9SB 9.80392
142 6GIN IR2 9.80392
143 1PN0 FAD 9.80392
144 1PN0 IPH 9.80392
145 5JSP DQY 9.95025
146 6C7Y ADP 10.2564
147 5JKG 6LF 10.4575
148 1EYQ NAR 10.4575
149 6D61 4AA 10.4575
150 3ZLR X0B 10.4575
151 6FXR AKG 10.4575
152 2Y6O 1N1 11.1111
153 2WEI VGG 11.1111
154 4EWH T77 11.1111
155 4YGF AZM 11.1111
156 4OAV ACP 11.1111
157 1WD4 AHR 11.1111
158 2RDG NDG FUC SIA GAL 11.1111
159 1H74 ADP 11.7647
160 3V66 D3A 11.7647
161 3PVW QRX 11.7647
162 2XKO AKG 11.7647
163 1VPV PLM 11.7647
164 2XHK AKG 11.7647
165 2XMY CDK 12.4183
166 1OPK P16 12.4183
167 4BCM T7Z 12.4183
168 3GC8 B45 12.4183
169 3HZT J60 12.4183
170 2QF7 AGS 12.4183
171 4G31 0WH 13.0719
172 5O98 NAP 13.0719
173 4TVD BGC 13.0719
174 4Z1D PEP 13.7255
175 5FFF 5XC 13.7255
176 5FFF NAP 13.7255
177 5FEU NAP 13.7255
178 4DXG NDG FUC SIA GAL 13.7255
179 3VPD ANP 14.3791
180 5LXT ACP 15.0327
181 5DG2 GAL GLC 15.5556
182 6CZ3 FLJ 15.6863
183 5H2U 1N1 15.6863
184 2BPM 529 15.6863
185 2AJ4 ANP 15.6863
186 2V7O DRN 15.6863
187 4USF 6UI 16.3399
188 4Y7U 2KH 16.9935
189 2GJ5 VD3 16.9935
190 3G5D 1N1 17.6471
191 5K2M ADP 17.6471
192 4L3L 5FI 18.9542
193 1Q19 SSC 19.6078
194 4UXL 5P8 19.6078
195 3V8S 0HD 19.6078
196 5KEW 6SB 20.8333
197 4WO4 JLS 21.5686
198 5EYK 5U5 22.8758
199 4C2W ANP 22.8758
200 4C2V YJA 25
201 3KCC CMP 29.4118
202 4N9I PCG 29.4118
203 4XV1 904 29.4118
204 4CYD CMP 31.3725
205 3E5A VX6 31.8182
206 4NVP 7CH 32.0261
207 5H5O PCG 32.5581
208 2PTM CMP 33.3333
209 3I54 CMP 33.9869
210 3I59 N6S 33.9869
211 3I59 N6R 33.9869
212 3PNA CMP 34.6405
213 4AVB CMP 34.6405
214 3CF6 SP1 36.6013
215 1CX4 CMP 39.8693
216 4MUV PCG 40.1408
217 3OF1 CMP 42.4837
218 5KBF CMP 43.7908
219 5K8S CMP 45.9459
220 1NE6 SP1 47.7124
221 5KJZ PCG 50
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