Receptor
PDB id Resolution Class Description Source Keywords
1OBV 2.1 Å NON-ENZYME: TRANSPORT Y94F FLAVODOXIN FROM ANABAENA ANABAENA SP. ELECTRON TRANSFER FLAVOPROTEIN ELECTRON TRANSPORT
Ref.: HOW FMN BINDS TO ANABAENA APOFLAVODOXIN: A HYDROPHOBIC ENCOUNTER AT AN OPEN BINDING SITE J.BIOL.CHEM. V. 278 24053 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1170;
Valid;
none;
Kd = 1.04 nM
456.344 C17 H21 N4 O9 P Cc1cc...
SO4 A:1171;
A:1172;
A:1173;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OBV 2.1 Å NON-ENZYME: TRANSPORT Y94F FLAVODOXIN FROM ANABAENA ANABAENA SP. ELECTRON TRANSFER FLAVOPROTEIN ELECTRON TRANSPORT
Ref.: HOW FMN BINDS TO ANABAENA APOFLAVODOXIN: A HYDROPHOBIC ENCOUNTER AT AN OPEN BINDING SITE J.BIOL.CHEM. V. 278 24053 2003
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3ESY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1OBV Kd = 1.04 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1RCF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2V5V Kd = 4.8 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1OBO Kd = 6.72 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 3ESX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 3ESZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 2V5U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5LJP Ka = 83000000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3ESY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1OBV Kd = 1.04 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1RCF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2V5V Kd = 4.8 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1OBO Kd = 6.72 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 3ESX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 3ESZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 2V5U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5LJP Ka = 83000000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1D03 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1CZK Kd = 1.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1CZN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1D04 Kd = 0.38 mM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1CZU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1OFV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1CZL Kd = 1.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1CZH Kd = 3.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1CZO Kd = 0.35 mM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1CZR Kd = 1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2WC1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3ESY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1OBV Kd = 1.04 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1RCF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2V5V Kd = 4.8 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1OBO Kd = 6.72 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 3ESX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 3ESZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2V5U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 5LJP Ka = 83000000 M^-1 FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 2FCR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 5K9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1D03 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1CZK Kd = 1.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1CZN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1D04 Kd = 0.38 mM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1CZU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1OFV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1CZL Kd = 1.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1CZH Kd = 3.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1CZO Kd = 0.35 mM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1CZR Kd = 1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 2BMV - BEN C7 H8 N2 [H]/N=C(c1....
26 1FUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1AG9 Ki = 1 nM 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 : 1OBV; Ligand: FMN; Similar sites found: 88
This union binding pocket(no: 1) in the query (biounit: 1obv.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XOD FMN 0.000000001843 0.677 None
2 4YDS ATP 0.01264 0.41751 None
3 3RGQ 5P5 0.01686 0.41197 None
4 4WZ6 ATP 0.003966 0.44772 1.77515
5 4B2D FBP 0.0005721 0.4263 2.36686
6 4BMO FMN 0.000000008759 0.66354 2.95858
7 3GFS FMN 0.0001849 0.49161 2.95858
8 2BES RES 0.01426 0.40226 2.95858
9 2X8S AHR AHR AHR 0.02627 0.40114 2.95858
10 4UP4 NDG 0.0007218 0.4842 3.5503
11 5E5U MLI 0.0008281 0.46738 3.5503
12 4IP7 FBP 0.0005857 0.42518 3.5503
13 1KOJ PAN 0.001765 0.42407 3.5503
14 2CXS F6P 0.002678 0.4183 3.5503
15 3GJ8 GDP 0.01077 0.40807 3.5503
16 3NHB ADP 0.02347 0.40724 3.5503
17 4X1Z FUC GAL NDG 0.02254 0.40241 3.5503
18 4HAT GNP 0.01045 0.40077 3.5503
19 1WQ1 AF3 0.008518 0.42705 4.14201
20 4KCT FDP 0.0004512 0.41508 4.14201
21 3HQP FDP 0.0004458 0.40832 4.14201
22 1UAD GNP 0.006088 0.40806 4.14201
23 1GXU 2HP 0.02541 0.4094 4.3956
24 2F5X ASP 0.007178 0.43011 4.73373
25 3S2Y FMN 0.001687 0.4203 4.73373
26 4H2D FMN 0.0000000009105 0.69943 4.84848
27 1X9I G6Q 0.004297 0.42699 5.32544
28 1BO4 COA 0.008423 0.41732 5.35714
29 1RLJ FMN 0.000000002183 0.65423 5.7554
30 2OYS FMN 0.003774 0.41196 5.91716
31 3I7V ATP 0.0251 0.4067 5.97015
32 1G8S MET 0.00144 0.47119 6.50888
33 4LTN NAI 0.0002287 0.46585 6.50888
34 4LTN FMN 0.0001834 0.46567 6.50888
35 2O2C G6Q 0.0009261 0.44878 6.50888
36 3B9Q MLI 0.01125 0.43213 6.50888
37 3FJO FMN 0.0000000001436 0.72386 7.10059
38 4PPF FLC 0.000328 0.5186 7.10059
39 2NCD ADP 0.005877 0.43806 7.10059
40 3N9R TD3 0.004469 0.4307 7.10059
41 3VPB GLU 0.02449 0.40533 7.10059
42 4ZNL BEF ADP 0.01301 0.40417 7.10059
43 1GOJ ADP 0.003221 0.45578 7.69231
44 2CBZ ATP 0.00383 0.4495 7.69231
45 3F81 STT 0.01235 0.41528 7.69231
46 3WMX THR 0.02655 0.40563 7.69231
47 1T0I FMN 0.0008194 0.432 8.28402
48 1DAK DPU 0.008616 0.41954 8.28402
49 5O4J SAH 0.007665 0.41557 8.28402
50 5O4J 9KH 0.007665 0.41557 8.28402
51 5O4J PJL 0.009917 0.40938 8.28402
52 5TP0 BRN 0.006513 0.43495 8.87574
53 2J5V PCA 0.03149 0.41512 8.87574
54 1OS1 PYR 0.006638 0.41219 8.87574
55 1OS1 ATP 0.007009 0.40978 8.87574
56 4AG5 ADP 0.02283 0.40629 8.87574
57 4C0X AQN 0.0002676 0.47682 9.46746
58 4C0X FMN 0.0002052 0.47541 9.46746
59 4PTZ FMN 0.00007335 0.47151 9.46746
60 3KU0 ADE 0.02481 0.40141 9.46746
61 1ZC3 GNP 0.009388 0.40138 9.73451
62 5GXU FMN 0.00000000009235 0.71992 10.0592
63 5GVR LMR 0.006366 0.43813 11.2426
64 1TLL FMN 0.0000000003363 0.71874 11.8343
65 3N39 FMN 0.00000005964 0.622 12.4183
66 4N65 FMN 0.0011 0.44663 14.2012
67 4N65 AQN 0.001319 0.4385 14.2012
68 2B3D FAD 0.002884 0.42212 14.7929
69 2Z9C FMN 0.00005936 0.48639 15.3846
70 1T5B FMN 0.0000734 0.47675 15.3846
71 2OHH FMN 0.000002843 0.54737 17.7515
72 1WB4 SXX 0.02171 0.40635 17.7515
73 1E5D FMN 0.000002274 0.55398 19.5266
74 5H67 ATP 0.01257 0.40488 20.7101
75 2Q9U FMN 0.00001003 0.52489 21.3018
76 5L3S G 0.03127 0.40035 22.4852
77 4N82 FMN 0.0000000003459 0.68474 23.0769
78 3L4N GSH 0.0174 0.41183 28.3465
79 4OXX FMN 0.0000000006546 0.70561 29.0123
80 5LJI FMN 0.0000000004569 0.73334 34.4595
81 5FA6 FAD 0.00000001037 0.72947 34.9112
82 5FA6 NAP 0.0000000109 0.72947 34.9112
83 5FA6 FMN 0.00000001037 0.72947 34.9112
84 1B1C FMN 0.0000000002 0.72785 35.503
85 1BVY FMN 0.00000000009266 0.7357 37.8698
86 4HEQ FMN 0.000000000005516 0.7688 39.726
87 3KAP FMN 0.0000000009324 0.69305 45.5782
88 3F6R FMN 0.0000000001978 0.69434 48.6486
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