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Receptor
PDB id Resolution Class Description Source Keywords
4URG 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF GGDEF DOMAIN FROM T.MARITIMA (ACTIVE-LI THERMOTOGA MARITIMA LYASE
Ref.: STRUCTURE OF A DIGUANYLATE CYCLASE FROM THERMOTOGA MARITIMA: INSIGHTS INTO ACTIVATION, FEEDBACK INHIBI THERMOSTABILITY PLOS ONE V. 9 10912 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:1240;
A:1241;
Valid;
Valid;
none;
none;
submit data
690.411 C20 H24 N10 O14 P2 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4URG 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF GGDEF DOMAIN FROM T.MARITIMA (ACTIVE-LI THERMOTOGA MARITIMA LYASE
Ref.: STRUCTURE OF A DIGUANYLATE CYCLASE FROM THERMOTOGA MARITIMA: INSIGHTS INTO ACTIVATION, FEEDBACK INHIBI THERMOSTABILITY PLOS ONE V. 9 10912 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4URG - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4URG - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4URS - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4ZVF - GAV C10 H16 N5 O13 P3 S c1nc2c(n1[....
2 4URG - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
3 4URS - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2E; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 35G 1 0.986111
2 C2E 1 1
3 PCG 1 0.986111
4 4BW 0.806818 1
5 1YD 0.806818 1
6 5GP 5GP 0.743902 0.958904
7 4UR 0.731959 1
8 6SW 0.627907 0.944444
9 1YC 0.616162 0.972222
10 6J7 0.58427 0.934211
11 CMP 0.534091 0.902778
12 2BA 0.534091 0.916667
13 GMP 0.53012 0.828947
14 1SY 0.495575 1
15 SGP 0.483871 0.825
16 6SZ 0.483871 0.916667
17 3GP 0.478261 0.92
18 1OR 0.474747 0.741176
19 G 0.468085 0.933333
20 5GP 0.468085 0.933333
21 7CH 0.467391 0.888889
22 6SX 0.462366 0.861111
23 6JR 0.457944 0.944444
24 G2R 0.457143 0.886076
25 GPX 0.451923 0.894737
26 GP3 0.44898 0.947368
27 2GP 0.446809 0.907895
28 GP2 0.444444 0.886076
29 GDP 0.444444 0.921053
30 GNH 0.44 0.909091
31 P2G 0.4375 0.881579
32 G2P 0.436893 0.886076
33 GMV 0.431373 0.897436
34 GTP 0.431373 0.921053
35 ALF 5GP 0.431373 0.841463
36 G1R 0.427184 0.909091
37 GCP 0.427184 0.897436
38 G3D 0.423077 0.933333
39 9GM 0.423077 0.897436
40 GSP 0.423077 0.875
41 GNP 0.423077 0.897436
42 GDP AF3 0.420561 0.841463
43 G4P 0.415094 0.933333
44 GAV 0.415094 0.886076
45 P1G 0.414141 0.87013
46 Y9Z 0.410714 0.833333
47 GCP G 0.409091 0.894737
48 GDP ALF 0.407407 0.841463
49 ALF GDP 0.407407 0.841463
50 N6R 0.40708 0.831169
51 N6S 0.40708 0.831169
52 G G 0.40708 0.947368
53 G3A 0.403509 0.947368
54 YGP 0.401786 0.876543
55 GPG 0.4 0.935065
56 G5P 0.4 0.947368
57 0O2 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4URG; Ligand: C2E; Similar sites found with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 4urg.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 4TW7 37K None
2 1G79 PLP None
3 1G79 FMN None
4 1XNG DND 1.79641
5 2DT5 NAD 2.39521
6 5EYG NAP 2.99401
7 2I3G NAP 2.99401
8 5ZZ6 NAD 2.99401
9 4UYE 9F9 3.38983
10 5EIN NAP 3.59281
11 2ZWS PLM 3.59281
12 5DY5 5GR 3.59281
13 2AHR NAP 3.59281
14 5N2I NAP 3.59281
15 1DSS NAD 4.19162
16 1XF1 CIT 4.19162
17 2G86 UMP 4.79042
18 3DLA NXX 4.79042
19 2VHJ ADP 4.79042
20 1WXI AMP 4.79042
21 4DFU QUE 4.79042
22 3OJO NAD 4.79042
23 2Z8G GLC GLC BGC 5.98802
24 1FKB RAP 6.54206
25 3KTA AP5 6.58683
26 1DJL NAP 6.58683
27 3BNK FMN 6.58683
28 1YJQ NAP 7.18563
29 2J83 BAT 7.18563
30 3ZLR X0B 7.59494
31 1RM6 FAD 7.78443
32 5Y0T TAT 7.78443
33 2WK9 PLP 7.78443
34 4DPL NAP 8.38323
35 4NVQ 2OD 8.38323
36 2G9Z VNP 8.38323
37 2VO4 4NM 8.38323
38 4NVQ SAH 8.38323
39 1JHG TRP 8.91089
40 5H67 ATP 8.98204
41 5GQX GLC GLC GLC GLC GLC GLC GLC 8.98204
42 3ZIA ADP 9.52381
43 3TUT ATP 9.58084
44 3E2M E2M 10.2703
45 5AYV NAP 10.7784
46 1ND4 KAN 10.7784
47 4YCA NDP 11.976
48 5KTC COA 11.976
49 5KTC FUH 11.976
50 2YYY NAP 12.5749
51 1KQP ADJ 13.7725
52 5N9X 8QN 13.7725
53 5UAV TFB 14.9701
54 5UAV NDP 14.9701
55 2E7Z MGD 16.1677
56 4FE2 AIR 17.3653
57 1IG3 VIB 18.5629
58 4XUB 43D 18.8034
59 3ABI NAD 19.1617
Pocket No.: 2; Query (leader) PDB : 4URG; Ligand: C2E; Similar sites found with APoc: 198
This union binding pocket(no: 2) in the query (biounit: 4urg.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5HZ5 65X None
2 5HW4 SAM None
3 5Z1N PEF None
4 5O2Z FLC None
5 2QO4 CHD None
6 1T57 FMN None
7 1RQJ RIS None
8 5N26 CPT 1.1976
9 5XWV 8H6 1.1976
10 2YVE MBT 1.62162
11 2WPF WPF 1.79641
12 6D6L FY4 2.39521
13 2QM9 TDZ 2.58065
14 3Q8G PEE 2.99401
15 2JBM SRT 2.99401
16 2KCE D16 2.99401
17 1NJF AGS 2.99401
18 4RW3 PLM 2.99401
19 3B6Z CO7 2.99401
20 5ZTN CUR 2.99401
21 5IXK 6EW 2.99401
22 1A99 PUT 2.99401
23 3NRR D16 2.99401
24 2BP1 FLC 2.99401
25 3NRR UMP 2.99401
26 1BZL GCG 3.59281
27 4B6C B5U 3.59281
28 4AG8 AXI 3.59281
29 1OLM VTQ 3.59281
30 4DK7 0KS 3.59281
31 3KFC 61X 3.59281
32 1SR7 MOF 3.59281
33 3RG9 WRA 3.59281
34 1O6U PLM 3.59281
35 6D6Y SAH 3.59281
36 5B0W 22B 3.59281
37 5JFL NAD 3.59281
38 6B5Q PPI CZS 2KY MLY 1XY 3.59281
39 1HDC CBO 3.59281
40 2E9L PLM 3.59281
41 1E6W NAD 3.59281
42 4MNS 2AX 3.77358
43 2B96 ANN 4.06504
44 4RDZ MYR 4.11392
45 1UAY ADN 4.19162
46 5VC5 96M 4.19162
47 1CX4 CMP 4.19162
48 1N4H REA 4.19162
49 1XK9 P34 4.19162
50 3JRS A8S 4.19162
51 1KUV CA5 4.19162
52 1EU8 TRE 4.19162
53 5OC1 ANN 4.19162
54 4BVM VCA 4.51128
55 4BVM PLM 4.51128
56 3CYI ATP 4.54545
57 1FDQ HXA 4.58015
58 3KP6 SAL 4.63576
59 5A1T NAI 4.69208
60 1JBU BEN 4.7619
61 4CS4 AXZ 4.79042
62 4Z24 FAD 4.79042
63 3QVP FAD 4.79042
64 2PD4 DCN 4.79042
65 1FCZ 156 4.79042
66 3NDJ JHZ 4.79042
67 3NDJ SAH 4.79042
68 2PD4 NAD 4.79042
69 4QYS PLP SEP 4.79042
70 4XRZ SI6 4.79042
71 5K0A FAD 4.79042
72 5CXI 5TW 4.79042
73 6FX0 E9T 4.79042
74 4IJP 1EH 4.79042
75 3HY2 ATP 4.79042
76 3JYY PPV 4.79042
77 4I5I NAD 4.79042
78 1VL8 NAP 4.79042
79 4ASE AV9 4.79042
80 3D78 NBB 5.04202
81 3L9R L9R 5.10204
82 2BYC FMN 5.10949
83 5BVT PAM 5.22388
84 6GL8 F3Q 5.23256
85 6ESN BWE 5.24345
86 1N46 PFA 5.38922
87 4DM8 REA 5.38922
88 4KBS PX2 5.38922
89 2CXG GLC GLC 5.38922
90 2OO8 RAJ 5.38922
91 1IY8 NAD 5.38922
92 4QOM PYG 5.38922
93 4O1Z MXM 5.38922
94 3GWL FAD 5.66038
95 3Q9N COA 5.6962
96 3OJF IMJ 5.98802
97 5THY SAH 5.98802
98 3Q9O NAD 5.98802
99 5THZ SAH 5.98802
100 1H5T DAU 5.98802
101 3ICC NAP 5.98802
102 2A3I C0R 6.58683
103 5L7G 6QE 6.58683
104 5MWY YNU 6.58683
105 4UDB CV7 6.58683
106 5W8Q BU4 6.58683
107 5HCV 60R 6.58683
108 6MPT C30 6.58683
109 3GGO NAI 6.58683
110 3GGO ENO 6.58683
111 2CVQ NDP 6.58683
112 5WIU AQD 6.58683
113 3PQB VGP 6.58683
114 3O0G 3O0 6.58683
115 2WG9 OCA 6.92308
116 3VHE 42Q 6.96379
117 3QKD HI0 7.18563
118 4IE6 UN9 7.18563
119 4EDF UPG 7.18563
120 5YB7 FAD 7.18563
121 2B5W NAP 7.18563
122 1GNI OLA 7.18563
123 1HKU NAD 7.18563
124 1JGS SAL 7.24638
125 6F7L FAD 7.78443
126 5J7X FAD 7.78443
127 3RDE OYP 7.78443
128 6BMS PLM 7.78443
129 1PL6 572 7.78443
130 1ZEM NAD 7.78443
131 3W54 RNB 7.78443
132 4V3I ASP LEU THR ARG PRO 8.38323
133 4OMJ 2TX 8.38323
134 3W5N RAM 8.38323
135 1DKF BMS 8.38323
136 4LA7 A1O 8.38323
137 3DZD ADP 8.38323
138 4BGB ADP 8.38323
139 4WVO 3UZ 8.38323
140 5B2E MQG 8.98204
141 1EWF PC1 8.98204
142 1ZAP A70 8.98204
143 3O01 DXC 8.98204
144 3NJ4 NAD 8.98204
145 5KF6 FAD 8.98204
146 4Q0A 4OA 9.58084
147 5LXT GTP 9.58084
148 1MUU NAD 9.58084
149 3RYC GTP 9.58084
150 1MV8 NAD 9.58084
151 2PA4 UPG 9.58084
152 4M52 M52 9.58084
153 3GFZ FMN 9.58084
154 1N13 AG2 9.73451
155 3WBG 2AN 9.80392
156 2QQC AG2 9.82143
157 1N1G BCP 10.1796
158 6F3M NAD 10.1796
159 6BXO SAH 10.1796
160 1NU4 MLA 10.3093
161 3B82 NAD 10.7784
162 1TMX HGX 10.7784
163 4PFT MAB 10.7784
164 5HGZ ACO 11.1111
165 4WN5 MVC 11.3043
166 3RY9 1CA 11.3772
167 3ACC 5GP 11.6022
168 5HZ9 5M8 11.8519
169 3OKI OKI 11.976
170 5Z84 PEK 12.3288
171 5ICK FEZ 12.5749
172 3PXP MYR 12.5749
173 1V8B NAD 13.1737
174 2R40 EPH 13.7725
175 5OJL TXP 13.7725
176 1GZF NAD 14.9701
177 1XVB BHL 15.5689
178 3RUG DB6 16.1616
179 4P6X HCY 16.1677
180 1EE0 CAA 16.1677
181 2WOX NDP 16.1677
182 5YQW CBS 16.7665
183 4CQM NAP 16.7665
184 1M2Z DEX 17.3653
185 4LSJ LSJ 17.3653
186 4P6W MOF 17.3653
187 5T67 JHZ 19.1617
188 5T67 SAH 19.1617
189 4MDH NAD 19.1617
190 2Q1H AS4 19.7605
191 1ELU CSS 19.7605
192 4E2J MOF 20.3593
193 3GN8 DEX 20.3593
194 5UFS 1TA 20.3593
195 1ID0 ANP 23.6842
196 1TW4 CHD 28
197 5M67 NAD 29.3413
198 5M67 ADE 29.3413
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