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 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....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 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 181 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: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 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: 107
This union binding pocket(no: 1) in the query (biounit: 5mbc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WUJ FMN 0.003032 0.40803 1.36054
2 3SHZ 5CO 0.01166 0.40476 1.44092
3 3OYW TDG 0.007295 0.42388 1.49254
4 1Y0G 8PP 0.02042 0.41216 1.57068
5 2H7C COA 0.04569 0.40498 1.69972
6 3Q8G PEE 0.04942 0.40061 1.875
7 2XMY CDK 0.02455 0.42138 2.01342
8 3HCN CHD 0.04186 0.40071 2.26629
9 3P7N FMN 0.0006915 0.43463 2.32558
10 4MRP GSH 0.009348 0.4211 2.54958
11 5FQK 6NT 0.01334 0.41123 2.60223
12 4WVW SLT 0.0023 0.45601 2.77778
13 2C78 PUL 0.04792 0.40263 2.83286
14 3T58 FAD 0.02023 0.40099 2.83286
15 2Q8C AKG 0.01366 0.41263 2.84091
16 2Q8E OGA 0.015 0.41063 2.84091
17 5EW0 3C7 0.0113 0.41431 2.99145
18 5ICK FEZ 0.004199 0.40013 3.05677
19 4GCZ FMN 0.0003822 0.4448 3.11615
20 5H9Q TD2 0.001235 0.46811 3.22581
21 4M73 M72 0.02767 0.40197 3.2641
22 4CQB MLI 0.01215 0.41233 3.39943
23 2WCJ M21 0.01095 0.40367 3.5461
24 4OCX MT1 0.002654 0.43545 3.7037
25 1U0A BGC BGC BGC BGC 0.002426 0.42363 3.73832
26 1YOK P6L 0.02546 0.40175 3.90625
27 5B4B LP5 0.00114 0.45856 4.03226
28 5MW4 5JU 0.01776 0.41425 4.19162
29 2E7Z MGD 0.01517 0.41264 4.24929
30 5FWE OGA 0.01499 0.41038 4.24929
31 2YBP 2HG 0.0216 0.4021 4.24929
32 3KDU NKS 0.01441 0.42393 4.33213
33 4MNS 2AX 0.01204 0.42782 4.40252
34 2JIG PD2 0.01749 0.40037 4.46429
35 3HQP OXL 0.01709 0.40089 4.53258
36 1SR7 MOF 0.0098 0.41717 4.6332
37 4QWT ACD 0.01455 0.40251 4.81586
38 4K55 H6P 0.000188 0.52226 4.83871
39 3G08 FEE 0.04497 0.40271 4.91228
40 4D06 NAR 0.009847 0.40412 4.947
41 1ZM1 BGC BGC BGC 0.004449 0.41195 4.97925
42 2ZCQ B65 0.02587 0.40795 5.11945
43 4EES FMN 0.0008221 0.42615 5.21739
44 4DW4 U5P 0.02064 0.40107 5.38922
45 2Z6C FMN 0.0009773 0.42829 5.42636
46 1ZOY UQ1 0.006014 0.43264 5.55556
47 2P1C GG3 0.003513 0.43561 5.94901
48 5EOB 5QQ 0.0392 0.40507 5.95611
49 3KP6 SAL 0.007651 0.41931 5.96026
50 4N14 WR7 0.003047 0.42731 6.05096
51 5U98 1KX 0.02184 0.42143 6.06061
52 5C9J DAO 0.007964 0.41267 6.06061
53 4J25 OGA 0.01921 0.40453 6.11354
54 5L2J 6UL 0.01978 0.42683 6.12245
55 5L2J 70E 0.02141 0.42626 6.12245
56 2GBB CIT 0.01683 0.40119 6.41026
57 4R38 RBF 0.001569 0.43845 6.42857
58 4MLO PAM 0.005736 0.40219 6.52174
59 3SCM LGN 0.04623 0.40277 6.53061
60 4ORM ORO 0.03259 0.41564 6.79887
61 4ORM FMN 0.03259 0.41564 6.79887
62 4ORM 2V6 0.03259 0.41564 6.79887
63 5L8N 6RQ 0.01579 0.40699 7.03125
64 5TVM PUT 0.01747 0.40121 7.05882
65 1R5L VIV 0.009678 0.40928 7.25191
66 5SVV FMN 0.001272 0.4185 7.29927
67 3G58 988 0.01301 0.40248 7.36544
68 5LUN ARG 0.01678 0.40126 7.38636
69 5LUN OGA 0.02132 0.40035 7.38636
70 3G5D 1N1 0.02065 0.41991 7.69231
71 3T50 FMN 0.0004256 0.4431 7.8125
72 2WKQ FMN 0.0009542 0.42862 8.13253
73 5LJ0 6XX 0.003293 0.43091 8.46154
74 4ONT SIA GAL BGC 0.01397 0.41147 9.30233
75 4DXJ IPE 0.01231 0.41247 9.34844
76 4DXJ 0M9 0.0113 0.41173 9.34844
77 3TL1 JRO 0.01836 0.40365 9.43396
78 3KFF ZBT 0.001804 0.45439 9.87654
79 3KFF XBT 0.001804 0.45439 9.87654
80 3WFD AXO 0.009073 0.42689 10.2222
81 5DJT FMN 0.0009978 0.44523 11.0345
82 5EFW FMN 0.001211 0.42521 11.0345
83 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 0.02609 0.40224 11.0553
84 1T0S BML 0.01764 0.40601 11.6279
85 2V0U FMN 0.0004927 0.44047 11.6438
86 2VWA PTY 0.01449 0.40345 11.8812
87 1A78 TDG 0.01863 0.40327 11.9403
88 2DDQ HRB 0.01122 0.40555 13.1455
89 3L9R L9R 0.004939 0.43378 14.2857
90 3GFZ FMN 0.000000000002268 0.78597 14.4476
91 4L6H HCS 0.01446 0.40959 14.7309
92 5DJU FMN 0.001332 0.41726 14.7541
93 1ZEI CRS 0.01198 0.41303 15.0943
94 3H0A D30 0.01215 0.40757 15.7895
95 2PR5 FMN 0.0002781 0.45084 17.4242
96 5CSD ACD 0.03142 0.40021 18.8679
97 3N7S 3N7 0.0243 0.40796 20
98 2JFZ 003 0.04957 0.40377 31.3725
99 4HIA FMN 0.005986 0.43096 32.3864
100 5DKK FMN 0.0005229 0.4396 33.7931
101 2Z6D FMN 0.0006799 0.4527 33.8462
102 5LY2 OGA 0.009048 0.42316 35.7143
103 2IYG FMN 0.000002292 0.4196 37.0968
104 2BYC FMN 0.0000000000006652 0.8613 37.2263
105 1YRX FMN 0.000000000009792 0.79529 40.4959
106 2HFN FMN 0.00000000001875 0.75995 41.8301
107 1X0P FAD 0.0000000000009733 0.85381 44.0559
Pocket No.: 2; Query (leader) PDB : 5MBC; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5mbc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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