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Receptor
PDB id Resolution Class Description Source Keywords
4RT1 1.7 Å NON-ENZYME: OTHER STRUCTURE OF THE ALG44 PILZ DOMAIN (R95A MUTANT) FROM PSEUDO AERUGINOSA PAO1 IN COMPLEX WITH C-DI-GMP PSEUDOMONAS AERUGINOSA PILZ DOMAIN C-DI-GMP RECEPTOR PROTEIN BINDING
Ref.: DIMERIC C-DI-GMP IS REQUIRED FOR POST-TRANSLATIONAL REGULATION OF ALGINATE PRODUCTION IN PSEUDOMONAS AE J.BIOL.CHEM. V. 290 12451 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E A:201;
B:201;
C:201;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.73 uM
690.411 C20 H24 N10 O14 P2 c1nc2...
CL A:202;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NA B:202;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RT1 1.7 Å NON-ENZYME: OTHER STRUCTURE OF THE ALG44 PILZ DOMAIN (R95A MUTANT) FROM PSEUDO AERUGINOSA PAO1 IN COMPLEX WITH C-DI-GMP PSEUDOMONAS AERUGINOSA PILZ DOMAIN C-DI-GMP RECEPTOR PROTEIN BINDING
Ref.: DIMERIC C-DI-GMP IS REQUIRED FOR POST-TRANSLATIONAL REGULATION OF ALGINATE PRODUCTION IN PSEUDOMONAS AE J.BIOL.CHEM. V. 290 12451 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4RT1 Kd = 0.73 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4RT0 Kd = 3.13 uM 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 1205 families.
1 4RT1 Kd = 0.73 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4RT0 Kd = 3.13 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4RT1 Kd = 0.73 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 4RT0 Kd = 3.13 uM 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 : 4RT1; Ligand: C2E; Similar sites found with APoc: 322
This union binding pocket(no: 1) in the query (biounit: 4rt1.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5TUF TDC None
2 4CQE CQE None
3 2XVD AS6 None
4 3VRY B43 None
5 5ML3 DL3 None
6 5TUF FAD None
7 6DZN AE3 None
8 4WNK 453 None
9 1YXM ADE None
10 3O03 GCO None
11 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE None
12 2W5P CL8 None
13 2WLG SOP None
14 1UTJ ABN None
15 1SBR VIB None
16 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
17 3E8N ATP None
18 3E8N VRA None
19 2BOS GLA GAL GLC None
20 2BOS GLA GAL GLC NBU None
21 3GC8 B45 None
22 2X34 UQ8 None
23 2HK5 1BM None
24 4LAE NAP None
25 4LAE 1VM None
26 1I7M CG None
27 3NZ1 3NY None
28 5LJB RTL None
29 5HWV MBN None
30 2VSL MAA LYS PRO PHE None
31 4FE2 AIR None
32 6FA4 D1W None
33 6CC0 EWM None
34 1ZB6 GST None
35 2QX0 PH2 None
36 1K0E TRP None
37 5OCG 9R5 None
38 5C8W PCG None
39 4N70 2HX None
40 6EWZ APC None
41 3EFS BTN 1.28755
42 4X6F 3XU 1.78571
43 5U98 1KX 1.78571
44 5MW4 5JU 1.78571
45 6B74 BEN 1.78571
46 1WPY BTN 2.67857
47 2DXU BT5 2.67857
48 5XVG 8FX 2.67857
49 1QKQ MAN 2.67857
50 4O9S 2RY 2.67857
51 1DR1 NAP 2.67857
52 1DR1 HBI 2.67857
53 5EOB 5QQ 2.67857
54 1VKF CIT 2.67857
55 5CPR 539 2.67857
56 3KDN CAP 2.67857
57 4E1Z 0MX 2.67857
58 6D6L FY4 2.67857
59 3RG9 NDP 2.67857
60 3RG9 WRA 2.67857
61 5F7J ADE 2.67857
62 5G48 1FL 3.57143
63 1F9V ADP 3.57143
64 5C5H 4YB 3.57143
65 3HKW IX6 3.57143
66 5XDT MB3 3.57143
67 1U72 MTX 3.57143
68 1U72 NDP 3.57143
69 2YKL NLD 3.57143
70 5DEY 59T 3.57143
71 1ODJ GMP 3.57143
72 4BG4 ADP 3.57143
73 1C5C TK4 3.57143
74 3DLG GWE 3.57143
75 5XDT ZI7 3.57143
76 4WO4 JLS 4.46429
77 5BVE 4VG 4.46429
78 5AOG IAC 4.46429
79 1OUK 084 4.46429
80 5KD6 6C7 4.46429
81 5H2U 1N1 4.46429
82 4LOO SB4 4.46429
83 4REP FAD 4.46429
84 1O9J NAD 4.46429
85 5TVF CGQ 4.46429
86 5NKB 8ZT 4.46429
87 1MFI FHC 4.46429
88 3ESS 18N 4.46429
89 2IU8 PLM 4.46429
90 5LVP ATP 4.46429
91 4A0M NAD 4.46429
92 6C6O ENG 4.46429
93 1NU4 MLA 5.15464
94 5Y4R C2E 5.35714
95 5KJW 53C 5.35714
96 2CJU PHX 5.35714
97 3MVH WFE 5.35714
98 5A89 ADP 5.35714
99 5A89 FMN 5.35714
100 4DQ2 BTX 5.35714
101 2QIA U20 5.35714
102 2JLD AG1 5.35714
103 1OSS BEN 5.35714
104 3KLL MAL 5.35714
105 4GID 0GH 5.35714
106 3QPB URA 5.35714
107 5MU6 KFK 5.35714
108 5MU6 MYA 5.35714
109 3UW5 MAA CHG PRO 0DQ 5.35714
110 2GQS C2R 5.35714
111 3UDZ ADP 5.35714
112 3LXN MI1 5.35714
113 6ALW BNV 5.35714
114 2BL9 NDP 5.35714
115 2BL9 CP6 5.35714
116 3ZJX BOG 5.35714
117 1F2U ATP 5.35714
118 1REQ DCA 5.35714
119 4R3U 3HC 5.35714
120 4R3U 3KK 5.35714
121 6ALW BMJ 5.35714
122 3TY3 GGG 5.35714
123 4NAE 1GP 5.35714
124 4EIL NDP 5.35714
125 4WHZ 3NL 5.35714
126 5EYK 5U5 5.35714
127 5A6N U7E 5.35714
128 6FL8 TIY 5.35714
129 6FL8 ADP 5.35714
130 1G51 AMP 5.35714
131 4X3R 686 5.35714
132 1JGT APC 5.35714
133 4UXL 5P8 5.35714
134 3QKT ANP 5.35714
135 1Q8Y ADP 5.35714
136 4I3V NAD 5.35714
137 1AOE GW3 5.35714
138 1AOE NDP 5.35714
139 6CGD GNP 5.35714
140 4NG2 OHN 5.35714
141 1C3V PDC 5.35714
142 4WOE ADP 5.35714
143 4NMC FAD 5.35714
144 1G51 AMO 5.35714
145 5XLY C2E 6.25
146 2GU8 796 6.25
147 4RF7 ARG 6.25
148 4L3L 5FI 6.25
149 1VA6 P2S 6.25
150 1VA6 ADP 6.25
151 4P5Z Q7M 6.25
152 1RE8 BD2 6.25
153 5N87 N66 6.25
154 5HCY 60D 6.25
155 3LGS ADE 6.25
156 3EM0 CHD 6.25
157 3BJE URA 6.25
158 4I8P NAD 6.25
159 4LH0 GLV 6.25
160 1VRP ADP 6.25
161 6GWR FEW 6.25
162 4YRI 4JH 6.25
163 3EEL 53T 6.25
164 5G09 6DF 6.25
165 1JYQ MAZ PTR PTM ASN 6.25
166 2IVD ACJ 6.25
167 4F7E 0SH 7.14286
168 3OV6 MK0 7.14286
169 5HV7 RBL 7.14286
170 6C0T EE4 7.14286
171 5Y72 DST 7.14286
172 1UYY BGC BGC 7.14286
173 3TCT 3MI 7.14286
174 1HXD BTN 7.14286
175 3G5D 1N1 7.14286
176 3LVW GSH 7.14286
177 3KJS NAP 7.14286
178 3HNC TTP 7.14286
179 1KGI T4A 7.14286
180 3T4L ZEA 7.14286
181 5ME4 HP4 7.14286
182 4FFG 0U8 7.14286
183 5F3I 5UJ 7.14286
184 6GAS FAD 7.14286
185 2TPI ILE VAL 7.14286
186 3A16 PXO 7.14286
187 4D52 GXL 7.14286
188 1GPM AMP 8.03571
189 3H0L ADP 8.03571
190 5UIU 8CG 8.03571
191 5LRT ADP 8.03571
192 1VMK GUN 8.03571
193 2J5B TYE 8.03571
194 5CIC 51R 8.03571
195 2XIQ MLC 8.03571
196 4Z87 GDP 8.03571
197 5DQ8 FLF 8.03571
198 2J8R MSL 8.03571
199 4BA5 PXG 8.03571
200 6GNO XDI 8.92857
201 2Z3U CRR 8.92857
202 3ITJ CIT 8.92857
203 5FPE 3TR 8.92857
204 3JU6 ANP 8.92857
205 4I9B NAD 8.92857
206 3PP0 03Q 8.92857
207 1D4D SIN 8.92857
208 1Q19 APC 8.92857
209 3JQ3 ADP 8.92857
210 3IWD M2T 9.67742
211 2AGC DAO 9.82143
212 3PVW QRX 9.82143
213 3ORK AGS 9.82143
214 5UKL SIX 9.82143
215 2OJW ADP 9.82143
216 5WO4 B7V 9.82143
217 5AE2 FYC 9.82143
218 5AE2 FAD 9.82143
219 1OFL NGK GCD 9.82143
220 4HWS 1B3 9.82143
221 4DP3 MMV 9.82143
222 4DP3 NDP 9.82143
223 2REG CHT 9.82143
224 3A7R LAQ 9.82143
225 5W4W 9WG 9.82143
226 3VPB GLU 9.82143
227 5LI1 ANP 9.82143
228 4QPW XYP XYP XYP 9.82143
229 5LI9 ACP 9.82143
230 6B3V 7DQ 9.82143
231 6B3V ANP 9.82143
232 4KBA 1QM 9.82143
233 5N5S NAP 9.82143
234 5UR1 YY9 9.82143
235 5WA0 MSS 9.82143
236 1V3S ATP 10.7143
237 2ZZV LAC 10.7143
238 5M6N 7H9 10.7143
239 3QSB 743 10.7143
240 2AG4 OLA 10.7143
241 2AG4 LP3 10.7143
242 3B6R ADP 10.7143
243 3G1Z AMP 10.7143
244 3FWN ATR 10.7143
245 2NNQ T4B 10.7143
246 4ZUL UN1 10.7143
247 1M15 ADP 10.7143
248 1M15 ARG 10.7143
249 1LSH PLD 11.6071
250 3PE2 E1B 11.6071
251 5L13 6ZE 11.6071
252 3WG3 A2G GAL NAG FUC 11.6071
253 5TA6 79D 11.6071
254 1T36 ORN 12.5
255 6E1Q CFA 12.5
256 4C5N ACP 12.5
257 1TT8 PHB 12.5
258 3VZ3 SSN 12.5
259 1F5F DHT 13.3929
260 2GJ5 VD3 13.3929
261 3NKS ACJ 13.3929
262 2C49 ADN 13.3929
263 2JDR L20 13.3929
264 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 13.3929
265 3KVY URA 13.3929
266 2E5A LAQ 13.3929
267 1RYD GLC 13.3929
268 4Y24 TD2 13.3929
269 4B0T ADP 13.3929
270 1SDW IYT 14.2857
271 2YAK OSV 14.2857
272 2YAB AMP 14.2857
273 3GDN MXN 14.2857
274 4BFM ANP 14.2857
275 3CM2 X23 14.2857
276 2GMH UQ5 14.2857
277 3E9I XAH 14.2857
278 4XTX 590 14.2857
279 5WL1 CUY 15.1786
280 5WL1 D3D 15.1786
281 3CBC DBS 15.1786
282 4MOB ADP 15.1786
283 3SAO DBH 15.1786
284 6C1S EFV 15.1786
285 1HFE CYS 15.1786
286 4ONA UW1 15.1786
287 4QAC KK3 15.1786
288 3HAZ NAD 15.1786
289 4WB6 ATP 15.1786
290 5ABH YWN 15.1786
291 2Y6Q I7T 15.1786
292 3SAO NKN 15.1786
293 4YJK URA 16.0714
294 4J7H TLO 16.0714
295 3IWJ NAD 16.0714
296 1MLY ACZ PLP 16.0714
297 2RCU BUJ 16.9643
298 5OQW A4E 16.9643
299 3LZW NAP 16.9643
300 3ZXR P3S 16.9643
301 3LZW FAD 16.9643
302 3ZXR IQ1 16.9643
303 5C83 4YN 17.2727
304 3LXK MI1 17.8571
305 4P8K 38C 17.8571
306 4P8K FAD 17.8571
307 3RUG DB6 18.75
308 4TWP AXI 18.75
309 3G08 FEE 18.75
310 5M90 JIF 19.6429
311 2VL1 GLY GLY 20.5357
312 1U6R ADP 20.5357
313 3HCH RSM 21.4286
314 1V97 FAD 23.2143
315 4YSW NAI 23.2143
316 4YSW FAD 23.2143
317 1OX5 1PR 23.2143
318 1RM6 FAD 25
319 3K56 IS3 28.5714
320 4RD0 GDP 30.3571
321 5A3T MMK 30.3571
322 4L9I 8PR 35.7143
Pocket No.: 2; Query (leader) PDB : 4RT1; Ligand: C2E; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 4rt1.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2ART LPA AMP None
2 1VJY 460 2.67857
3 3AB1 FAD 3.57143
4 2J4K U5P 3.57143
5 5MW8 ATP 4.46429
6 5W10 CMP 4.46429
7 4TVD BGC 5.35714
8 1JGT CMA 5.35714
9 5NEA 8V8 6.25
10 4MSG 2C6 6.25
11 5WXU FLC 6.25
12 5E5U MLT 8.92857
13 5YRV 5AD 8.92857
14 5ECP MET 8.92857
15 5ECP JAA 8.92857
16 2QHS OCA 9.82143
17 3FWN 6PG 10.7143
18 5IUW NAD 10.7143
19 2YNE NHW 11.6071
20 2YNE YNE 11.6071
21 1KDK DHT 13.3929
22 2XOC ADP 13.3929
23 2RHQ GAX 14.2857
24 5EQ8 HSO 17.8571
25 1YFS ALA 19.6429
26 1J2Z SOG 26.7857
27 5ODQ FAD 31.25
28 1J3I WRA 32.1429
Pocket No.: 3; Query (leader) PDB : 4RT1; Ligand: C2E; Similar sites found with APoc: 27
This union binding pocket(no: 3) in the query (biounit: 4rt1.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4TW7 37K None
2 4R38 RBF None
3 3K0T BGC None
4 5VFC 9BA 1.78571
5 1KOR ANP 2.67857
6 3RJ5 NAD 3.57143
7 4I90 CHT 4.46429
8 1ZGS XMM 5.35714
9 4WUP 3UF 5.35714
10 4RUS NDG 5.35714
11 4WOE 3S5 5.35714
12 4OYA 1VE 6.25
13 6B5G NAD 6.25
14 4YWV SSN 6.25
15 3E1T FAD 6.25
16 6B5G CQY 6.25
17 3HRD NIO 8.92857
18 3ZNN FAD 9.82143
19 3ZNN 4WL 9.82143
20 3GD9 GLC BGC BGC BGC 9.82143
21 2WSA MYA 11.6071
22 2WSA 646 11.6071
23 3FC2 IBI 11.6071
24 2XZ9 PYR 14.2857
25 1FQK ALF 16.0714
26 1FQJ ALF 16.0714
27 5LX9 OLB 19.6429
Pocket No.: 4; Query (leader) PDB : 4RT1; Ligand: C2E; 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: 4rt1.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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