Receptor
PDB id Resolution Class Description Source Keywords
1FLN 1.9 Å NON-ENZYME: TRANSPORT CLOSTRIDIUM BEIJERINCKII FLAVODOXIN MUTANT: D58P REDUCED CLOSTRIDIUM BEIJERINCKII ELECTRON TRANSPORT FLAVOPROTEIN FMN
Ref.: CONTROL OF OXIDATION-REDUCTION POTENTIALS IN FLAVODOXIN FROM CLOSTRIDIUM BEIJERINCKII: THE ROLE OF CONFORMATION CHANGES. BIOCHEMISTRY V. 36 1259 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:139;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NUL 1.6 Å NON-ENZYME: TRANSPORT CLOSTRIDIUM BEIJERINCKII FLAVODOXIN MUTANT: G57T SEMIQUINONE (150K) CLOSTRIDIUM BEIJERINCKII ELECTRON TRANSPORT FLAVOPROTEIN FMN
Ref.: CONTROL OF OXIDATION-REDUCTION POTENTIALS IN FLAVODOXIN FROM CLOSTRIDIUM BEIJERINCKII: THE ROLE OF CONFORMATION CHANGES. BIOCHEMISTRY V. 36 1259 1997
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 5ULL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2FAX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 4NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 2FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1FLN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 2FDX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 5NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 2FOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1FLD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1FLA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5ULL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2FAX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 4NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 2FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1FLN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 2FDX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 5NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 2FOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1FLD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1FLA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3KAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3KAP Kd = 0.1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5ULL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2FAX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 4NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1FLN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 6NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 2FDX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 5NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 2FOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1FLD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1FLA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
24 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
40 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 3F6S - 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 : 5NUL; Ligand: FMN; Similar sites found: 96
This union binding pocket(no: 1) in the query (biounit: 5nul.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LTN NAI 0.000008239 0.53974 None
2 4LTN FMN 0.000008525 0.53413 None
3 1QRD FAD 0.001863 0.43094 2.17391
4 5XDT MB3 0.01184 0.41223 2.27273
5 3JSX CC2 0.01452 0.4357 2.89855
6 2GDJ ANP 0.004432 0.42694 2.89855
7 3JSX FAD 0.003227 0.424 2.89855
8 4IP7 FBP 0.001837 0.42096 2.89855
9 3L9W FMN 0.002893 0.41418 2.89855
10 1GXU 2HP 0.006267 0.44091 3.2967
11 1M7G ADX 0.01161 0.40904 3.62319
12 1M7G ADP 0.01151 0.40663 3.62319
13 3N39 FMN 0.00002999 0.5169 4.34783
14 2F5X ASP 0.004846 0.43493 4.34783
15 2DVZ GLU 0.008217 0.41406 4.34783
16 3L6C MLI 0.01493 0.40392 4.34783
17 3MJE NDP 0.016 0.40132 4.34783
18 3S2Y FMN 0.001976 0.42075 5.07246
19 4RF7 ARG 0.02073 0.41909 5.07246
20 5CG1 NAD BBN 0.04549 0.4047 5.07246
21 1G8S MET 0.0006134 0.48673 5.7971
22 4WZ6 ATP 0.004256 0.44152 5.7971
23 1G4U AF3 0.01131 0.42169 5.7971
24 2WPF FAD 0.03867 0.4216 5.7971
25 2WPF WPF 0.04944 0.41592 5.7971
26 2OFW ADX 0.01628 0.40996 5.7971
27 2CBZ ATP 0.006351 0.42907 6.52174
28 1V8K ANP 0.004982 0.4245 6.52174
29 2CJW GDP 0.00565 0.42188 6.52174
30 1JNR FAD 0.03582 0.41605 6.52174
31 3SVL FMN 0.005561 0.40601 6.52174
32 3GJX GTP 0.01083 0.40506 6.52174
33 3LRE ADP 0.003818 0.44378 7.24638
34 3WYG GTP 0.009592 0.40888 7.24638
35 3WYF GTP 0.01132 0.40559 7.24638
36 3CTY FAD 0.02742 0.40534 7.24638
37 4PTZ FMN 0.000007456 0.53124 7.97101
38 4PPF FLC 0.00234 0.4534 7.97101
39 4KCT FDP 0.001022 0.45223 7.97101
40 3NHB ADP 0.005883 0.43403 7.97101
41 3HQP FDP 0.0008597 0.41541 7.97101
42 1E1M FAD 0.0266 0.41199 7.97101
43 1X9I G6Q 0.008168 0.40998 7.97101
44 2Z9C FMN 0.000008307 0.53463 8.69565
45 5IXJ THR 0.00234 0.4412 8.69565
46 2NCD ADP 0.006255 0.43209 8.69565
47 2Z9C DTC 0.02797 0.41158 8.69565
48 1OS1 PYR 0.01317 0.40524 8.69565
49 1OS1 ATP 0.01382 0.40297 8.69565
50 1RYI FAD 0.0281 0.40229 8.69565
51 4N65 AQN 0.00001446 0.53538 9.42029
52 4N65 FMN 0.00002364 0.53144 9.42029
53 3FJO FMN 0.0000105 0.53013 9.42029
54 1BVY FMN 0.00001936 0.52085 9.42029
55 5GXU FMN 0.00007682 0.48961 9.42029
56 1BH2 GSP 0.01597 0.40007 9.42029
57 4B2D FBP 0.002591 0.41497 10.1449
58 1H82 FAD 0.03369 0.40886 10.1449
59 1QF9 C5P 0.01729 0.40666 10.1449
60 1QF9 ADP 0.01729 0.40666 10.1449
61 1QF9 ALF 0.01729 0.40666 10.1449
62 1T57 FMN 0.008867 0.40435 10.1449
63 1T5B FMN 0.00001143 0.5259 10.8696
64 4AG5 ADP 0.01683 0.40937 10.8696
65 1N62 MCN 0.0166 0.40854 10.8696
66 2VAP GDP 0.01219 0.40679 10.8696
67 2OYS FMN 0.0001849 0.47735 11.5942
68 2AWN ADP 0.003743 0.43623 11.5942
69 4BHL ARG 0.02568 0.41076 12.3188
70 3X1Z GNP 0.01447 0.4007 12.3188
71 3B9Q MLI 0.01791 0.42207 13.0435
72 4C0X AQN 0.0000311 0.52943 13.7681
73 4C0X FMN 0.00002164 0.52943 13.7681
74 1T9D P22 0.02205 0.40153 13.7681
75 3GFS FMN 0.00003513 0.52063 14.4928
76 1GOJ ADP 0.00446 0.43948 14.4928
77 4OWK NGA 0.009117 0.42747 14.4928
78 4H2D FMN 0.0001537 0.46591 14.5455
79 4N82 FMN 0.0000003324 0.59011 17.3913
80 1VBO MAN MAN MAN 0.01523 0.41231 19.5652
81 1TLL FMN 0.0001563 0.48473 20.2899
82 2Q9U FMN 0.0000000295 0.62037 25.3623
83 1RLJ FMN 0.0000008359 0.57266 28.9855
84 4OXX FMN 0.00002742 0.49708 28.9855
85 4R81 FMN 0.0004279 0.45909 29.7101
86 5FA6 FAD 0.0001776 0.53228 30.4348
87 5FA6 NAP 0.0001834 0.53228 30.4348
88 5FA6 FMN 0.0001776 0.53228 30.4348
89 1B1C FMN 0.0002318 0.45833 30.4348
90 5K9B FMN 0.000004094 0.54546 31.8841
91 2WC1 FMN 0.000001631 0.5483 32.6087
92 2XOD FMN 0.0000007037 0.58193 36.9748
93 4BMO FMN 0.000001279 0.5831 38.6555
94 5LJI FMN 0.00000001414 0.63723 44.2029
95 1E5D FMN 0.000000004993 0.68641 44.9275
96 2OHH FMN 0.000000003954 0.68785 48.5507
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