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Receptor
PDB id Resolution Class Description Source Keywords
5MBC 1.8 Å EC: 7.-.-.- STRUCTURE OF A BACTERIAL LIGHT-REGULATED ADENYLYL CYLCASE BEGGIATOA SP. PS BLUF ADENYLYL CYCLASE PHOTORECEPTOR OPTOGENETICS LYASE
Ref.: PHOTOACTIVATION MECHANISM OF A BACTERIAL LIGHT-REGU ADENYLYL CYCLASE. J. MOL. BIOL. V. 429 1336 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:402;
B:401;
A:401;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FMN A:402;
B:403;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MBC 1.8 Å EC: 7.-.-.- STRUCTURE OF A BACTERIAL LIGHT-REGULATED ADENYLYL CYLCASE BEGGIATOA SP. PS BLUF ADENYLYL CYCLASE PHOTORECEPTOR OPTOGENETICS LYASE
Ref.: PHOTOACTIVATION MECHANISM OF A BACTERIAL LIGHT-REGU ADENYLYL CYCLASE. J. MOL. BIOL. V. 429 1336 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 5MBC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5MBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5MBD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5NBY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5M27 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 5MBK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5MBH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 5MBE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5M2A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5MBC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5MBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5MBD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5NBY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5M27 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 5MBK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5MBH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 5MBE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5M2A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4YUS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5MBC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5MBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5MBD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5NBY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 5M27 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5MBK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5MBH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5MBE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5M2A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MBC; Ligand: FMN; Similar sites found with APoc: 277
This union binding pocket(no: 1) in the query (biounit: 5mbc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5CHR 4NC None
2 1IDA 0PO None
3 1UO5 PIH None
4 5KZV HCD None
5 2YIP YIO None
6 2Z7I 742 1.17647
7 3AQT RCO 1.22449
8 4Y24 TD2 1.2987
9 4WUJ FMN 1.36054
10 3D9F N6C 1.41643
11 4XU6 TDA 1.42857
12 3SHZ 5CO 1.44092
13 3OYW TDG 1.49254
14 1Y0G 8PP 1.57068
15 6EOZ 58K 1.62338
16 3E7O 35F 1.69972
17 2H7C COA 1.69972
18 1TT8 PHB 1.82927
19 3Q8G PEE 1.875
20 4U0I 0LI 1.90476
21 5AE2 FAD 1.983
22 5AE2 FYC 1.983
23 4NZF ARB 1.983
24 1OPK P16 1.983
25 4JZB P2H 1.983
26 2XMY CDK 2.01342
27 5EO8 TFU 2.2508
28 5X7Q GLC GLC GLC GLC GLC 2.26629
29 5X7Q GLC GLC GLC GLC 2.26629
30 5U97 PIT 2.26629
31 3WRB GDE 2.26629
32 5N9T 8QQ 2.26629
33 3HCN CHD 2.26629
34 3P7N FMN 2.32558
35 1M1B SPV 2.37288
36 6BR8 PGV 2.38095
37 3CH6 311 2.44755
38 3CH6 NAP 2.44755
39 2ET1 GLV 2.48756
40 4MRP GSH 2.54958
41 1ZED PNP 2.54958
42 5IKH 6BW 2.54958
43 5TKL G3H 2.54958
44 5FQK 6NT 2.60223
45 1JT1 MCO 2.6616
46 1AUA BOG 2.7027
47 2VZZ SCA 2.75229
48 4WVW SLT 2.77778
49 4KBS PX2 2.7907
50 4CRL C1I 2.80702
51 2OG7 SIN 2.83286
52 1UDY CS8 2.83286
53 2VHW NAI 2.83286
54 5OLK DTP 2.83286
55 2C78 PUL 2.83286
56 3T58 FAD 2.83286
57 2Q8E OGA 2.84091
58 1R6N 434 2.8436
59 4WGF HX2 2.92683
60 5EW0 3C7 2.99145
61 3OKI OKI 3.00429
62 5ICK FEZ 3.05677
63 6GG9 FMN 3.08642
64 4GCZ FMN 3.11615
65 1ZPD CIT 3.11615
66 1EWF PC1 3.11615
67 3HYW DCQ 3.11615
68 4ASE AV9 3.11615
69 3VHE 42Q 3.11615
70 1ME8 RVP 3.11615
71 5ICE 2H4 3.125
72 5ICE SAH 3.125
73 5H9Q TD2 3.22581
74 4YLZ LAT NAG GAL 3.26797
75 3HB5 NAP 3.36391
76 3SFI 3SF 3.38983
77 5W7B MYR 3.39943
78 3RDE OYP 3.39943
79 4CQB MLI 3.39943
80 3LN0 52B 3.39943
81 2E56 MYR 3.47222
82 4AG8 AXI 3.48101
83 2WCJ M21 3.5461
84 4Q0A 4OA 3.64238
85 2B7N NTM 3.663
86 5AZC PGT 3.66667
87 2OBD PCW 3.68272
88 3NB0 G6P 3.68272
89 4OCX MT1 3.7037
90 1U0A BGC BGC BGC BGC 3.73832
91 6F9G PUT 3.73832
92 4DDY DN6 3.80228
93 1QIN GIP 3.82514
94 5N26 CPT 3.84615
95 1YOK P6L 3.90625
96 4IE6 UN9 3.96601
97 6ARJ SAH 4.01146
98 6ARJ BW4 4.01146
99 5B4B LP5 4.03226
100 1KQF MGD 4.08163
101 5MW4 5JU 4.19162
102 2XXP DSL 4.24929
103 3BJC WAN 4.24929
104 2E7Z MGD 4.24929
105 5FWE OGA 4.24929
106 1FUI FOC 4.24929
107 2YBP 2HG 4.24929
108 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 4.25532
109 3KDU NKS 4.33213
110 3NNF AKG 4.36047
111 4MNS 2AX 4.40252
112 2O3Z AI7 4.42804
113 2NPA MMB 4.44444
114 2JIG PD2 4.46429
115 3FEI CTM 4.49438
116 4RYV ZEA 4.51613
117 3HQP OXL 4.53258
118 4LIT AKG 4.53258
119 3O01 DXC 4.54545
120 3ZQE DXC 4.59016
121 1SR7 MOF 4.6332
122 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 4.69314
123 5DEY 59T 4.7138
124 4QWT ACD 4.81586
125 4K55 H6P 4.83871
126 2DVX 23A 4.89297
127 3G08 FEE 4.91228
128 4D06 NAR 4.947
129 6CHP F0Y 4.96894
130 1ZM1 BGC BGC BGC 4.97925
131 3PG7 PTY 5.07812
132 3QRC SCR 5.09554
133 2ZJ1 ARJ 5.09915
134 2ZJ1 NAD 5.09915
135 4LY9 S6P 5.09915
136 2ZCQ B65 5.11945
137 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 5.20833
138 4EES FMN 5.21739
139 1UCD U5P 5.26316
140 5GLT BGC GAL NAG GAL 5.28169
141 5J6A P46 5.38244
142 3T6E UQ9 5.38244
143 4DW4 U5P 5.38922
144 2Z6C FMN 5.42636
145 6CB2 OLC 5.46075
146 1ZOY UQ1 5.55556
147 4OB6 S2T 5.57185
148 4X6F 3XU 5.71429
149 4O4Z N2O 5.84416
150 2P1C GG3 5.94901
151 1YKD CMP 5.94901
152 5EOB 5QQ 5.95611
153 3KP6 SAL 5.96026
154 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 5.98291
155 1ULE GLA GAL NAG 6
156 4N14 WR7 6.05096
157 5U98 1KX 6.06061
158 5C9J DAO 6.06061
159 4J25 OGA 6.11354
160 2QZT PLM 6.30631
161 2GBB CIT 6.41026
162 4R38 RBF 6.42857
163 3HUJ AGH 6.50407
164 5LX9 OLB 6.51466
165 5IM3 DTP 6.51558
166 1JGS SAL 6.52174
167 4MLO PAM 6.52174
168 3SCM LGN 6.53061
169 1MID LAP 6.59341
170 3QUZ QUV 6.639
171 4TWP AXI 6.64207
172 4MG9 27K 6.66667
173 1VBO MAN MAN MAN 6.71141
174 5AAV GW5 6.74603
175 4TV1 36M 6.77291
176 5Y6Q FAD 6.79012
177 4ORM 2V6 6.79887
178 4ORM ORO 6.79887
179 4ORM FMN 6.79887
180 2Q8G AZX 6.79887
181 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 6.90909
182 5L8N 6RQ 7.03125
183 5TVM PUT 7.05882
184 1XMY ROL 7.08215
185 3W68 VIV 7.14286
186 3F8C HT1 7.14286
187 2Z77 HE7 7.19424
188 1NU4 MLA 7.2165
189 1R5L VIV 7.25191
190 5SVV FMN 7.29927
191 3G58 988 7.36544
192 5LUN ARG 7.38636
193 5LUN OGA 7.38636
194 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.44681
195 2P7Q GG6 7.5188
196 5TVI MYR 7.6087
197 4KWD JF2 7.64331
198 3G5D 1N1 7.69231
199 4G86 BNT 7.74648
200 3T50 FMN 7.8125
201 2WKQ FMN 8.13253
202 5M37 9SZ 8.26087
203 5M36 9SZ 8.29694
204 5LJ0 6XX 8.46154
205 4D1J DGJ 8.49858
206 3E70 GDP 8.53659
207 5N53 8NB 8.71795
208 5C1M OLC 8.8
209 5C1M CLR 8.8
210 5H9P TD2 8.86076
211 6CAY ERG 8.87574
212 4ZGM 32M 9.01639
213 4ONT SIA GAL BGC 9.30233
214 4DXJ IPE 9.34844
215 4DXJ 0M9 9.34844
216 3TL1 JRO 9.43396
217 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 9.48905
218 5TPV TYD 9.80392
219 3KFF XBT 9.87654
220 3KFF ZBT 9.87654
221 6F5U CQN 10.119
222 6A63 LAT 10.1449
223 3WFD AXO 10.2222
224 3RUG DB6 10.7843
225 5DJT FMN 11.0345
226 5EFW FMN 11.0345
227 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 11.0553
228 2QQC AG2 11.3208
229 1T0S BML 11.6279
230 2V0U FMN 11.6438
231 1WUB OTP 11.7978
232 2YLD CMO 11.811
233 6GNO XDI 11.8519
234 2VWA PTY 11.8812
235 5UMW RBF 11.9205
236 1A78 TDG 11.9403
237 5EZU MYR 12.3596
238 5N8V KZZ 13.0435
239 2DDQ HRB 13.1455
240 1BGQ RDC 13.7778
241 6BYM HC3 13.7931
242 3L9R L9R 14.2857
243 4F7E 0SH 14.2857
244 3GFZ FMN 14.4476
245 5DJU FMN 14.7541
246 1ZEI CRS 15.0943
247 5DYO FLU 15.0943
248 2Y69 CHD 15.7143
249 3H0A D30 15.7895
250 5NLD LBT 15.8273
251 3KO0 TFP 15.8416
252 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 16.6667
253 2PR5 FMN 17.4242
254 2QL9 CIT 17.9191
255 3RLF MAL 18.5811
256 5LWY OLB 18.6916
257 5CSD ACD 18.8679
258 3N7S 3N7 20
259 6GBV FMN 20.5479
260 2EVL GAL SPH EIC 21.0526
261 4IAE 1DX 23.2804
262 5MWE TCE 23.4568
263 5W97 CHD 23.913
264 5Z84 CHD 23.913
265 5ZCO CHD 23.913
266 2JFZ DGL 31.3725
267 2JFZ 003 31.3725
268 4HIA FMN 32.3864
269 5DKK FMN 33.7931
270 2Z6D FMN 33.8462
271 5LY2 OGA 35.7143
272 6BOC EU7 37.037
273 2IYG FMN 37.0968
274 2BYC FMN 37.2263
275 1YRX FMN 40.4959
276 2HFN FMN 41.8301
277 1X0P FAD 44.0559
Pocket No.: 2; Query (leader) PDB : 5MBC; Ligand: FMN; Similar sites found with APoc: 70
This union binding pocket(no: 2) in the query (biounit: 5mbc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3GN8 DEX 1.60643
2 4RQL SNE 1.69972
3 2HFP NSI 1.77305
4 5G5W R8C 1.78571
5 3FUR Z12 1.83824
6 3B00 16A 2.20588
7 1M13 HYF 2.21519
8 1NRL SRL 2.21519
9 3ZGJ RMN 2.26629
10 3B9Z CO2 2.54958
11 2CIX CEJ 2.67559
12 3D72 FAD 2.68456
13 2R5V HHH 2.83286
14 1J78 OLA 2.83286
15 4RW3 PLM 2.98013
16 2XUA SHF 3.00752
17 5K52 OCD 3.01887
18 1XSE NDP 3.05085
19 4OIV XX9 3.09735
20 4XYB NDP 3.11615
21 4QEK GLC 3.32226
22 3W54 RNB 3.34347
23 1IID NHM 3.68272
24 6C4A PYR 3.68272
25 2PV7 NAD 4.02685
26 4RC8 STE 4.05405
27 4P6X HCY 4.31373
28 3E85 BSU 4.43038
29 2UW1 GVM 4.43787
30 1GNI OLA 4.53258
31 5HIP 61O 4.53258
32 1PZO CBT 4.94297
33 4LY9 1YY 5.09915
34 5FVJ ACO 5.42169
35 2VBQ BSJ 5.45455
36 5OSW DIU 5.66572
37 3HP9 CF1 5.66572
38 5KBE IPH 5.67686
39 5WL1 D3D 6.06061
40 5WL1 CUY 6.06061
41 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 6.06061
42 1N9L FMN 6.42202
43 2J1E NDG GAL 6.66667
44 1LTT GAL BGC 6.79612
45 1TV5 N8E 6.79887
46 4ORR PE3 6.84211
47 3E2M E2M 7.02703
48 2O5L MNR 7.18954
49 5K53 STE 7.25191
50 3AJH BL3 7.25806
51 5OCA 9QZ 7.37327
52 5UWA 8ND 7.38916
53 2V6K TGG 7.47664
54 3I9U DTU 7.60456
55 1MGP PLM 8.30671
56 1VPV PLM 8.66667
57 2E2R 2OH 9.01639
58 4PGK Y69 9.01639
59 5WRE 7TL 9.03226
60 3VRV YSD 9.5941
61 4YV5 SVR 9.83607
62 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 10.1215
63 2BCG GER 10.6796
64 6FS0 E4W 10.6918
65 5KF9 ACO 11.8902
66 1POC GEL 11.9403
67 5NTP 98E 12.605
68 1UJ2 C5P 13.0952
69 3GWL FAD 18.8679
70 4OAR 2S0 41.1765
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