Receptor
PDB id Resolution Class Description Source Keywords
4HEQ 1.3 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF FLAVODOXIN FROM DESULFOVIBRIO GIGAS DESULFOVIBRIO GIGAS ELECTRON TRANSFER CYTOPLASMA ELECTRON TRANSPORT
Ref.: CRYSTAL STRUCTURE OF DIMERIC FLAVODOXIN FROM DESULF GIGAS SUGGESTS A POTENTIAL BINDING REGION FOR THE ELECTRON-TRANSFERRING PARTNER INT J MOL SCI V. 14 1667 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:201;
B:201;
Valid;
Valid;
none;
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
4HEQ 1.3 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF FLAVODOXIN FROM DESULFOVIBRIO GIGAS DESULFOVIBRIO GIGAS ELECTRON TRANSFER CYTOPLASMA ELECTRON TRANSPORT
Ref.: CRYSTAL STRUCTURE OF DIMERIC FLAVODOXIN FROM DESULF GIGAS SUGGESTS A POTENTIAL BINDING REGION FOR THE ELECTRON-TRANSFERRING PARTNER INT J MOL SCI V. 14 1667 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 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 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3F6S - 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 : 4HEQ; Ligand: FMN; Similar sites found: 111
This union binding pocket(no: 1) in the query (biounit: 4heq.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PTZ FMN 0.0003882 0.45875 None
2 1JJ7 ADP 0.002928 0.45588 None
3 4WOH 4NP 0.005015 0.41959 None
4 2VDF OCT 0.008209 0.41297 None
5 3IWD M2T 0.02059 0.41083 None
6 1V8K ANP 0.01597 0.40202 None
7 1D1Q 4NP 0.02547 0.4005 None
8 1XX6 ADP 0.007286 0.43002 1.36986
9 4C0X FMN 0.0006193 0.4046 1.97044
10 2Z9C FMN 0.0001648 0.46188 2.05479
11 2W5P CL8 0.01577 0.41422 2.05479
12 1JI0 ATP 0.01929 0.40631 2.05479
13 2BES RES 0.01159 0.40475 2.05479
14 3LRE ADP 0.009252 0.42627 2.73973
15 4XFR CIT 0.01475 0.41504 2.73973
16 5GVR LMR 0.0162 0.40898 2.73973
17 1G6H ADP 0.001812 0.46937 3.42466
18 2O2C G6Q 0.001865 0.43304 3.42466
19 2PZE ATP 0.008426 0.42978 3.42466
20 3DC4 ADP 0.006821 0.42937 3.42466
21 1LCF OXL 0.01378 0.42228 3.42466
22 1R6D NAD 0.02579 0.40975 3.42466
23 1R6D DAU 0.03062 0.40541 3.42466
24 1VB3 KPA 0.02031 0.40517 3.42466
25 2J4D MHF 0.02272 0.40412 3.42466
26 1R0X ATP 0.02144 0.40397 3.42466
27 1T5B FMN 0.0003252 0.45742 4.10959
28 3RC3 ANP 0.005341 0.42975 4.10959
29 2CJZ PTR 0.009842 0.42768 4.10959
30 2F5X ASP 0.008286 0.42507 4.10959
31 1YQT ADP 0.01391 0.41672 4.10959
32 2XT3 ADP 0.01535 0.4141 4.10959
33 1X9I G6Q 0.008074 0.41216 4.10959
34 4L77 CNL 0.0161 0.40595 4.10959
35 2GJP GLC 0.03489 0.40557 4.10959
36 2ZR9 DTP 0.01612 0.40182 4.10959
37 5E5U MLI 0.002287 0.41471 4.79452
38 2GDJ ANP 0.01226 0.40758 4.79452
39 4O48 ASP 0.02783 0.40076 4.79452
40 2D2F ADP 0.0007381 0.4995 5.47945
41 4KCT FDP 0.0007419 0.46096 5.47945
42 4WZ6 ATP 0.009531 0.42553 5.47945
43 4FRZ ADP 0.01449 0.41533 5.47945
44 3COB ADP 0.01709 0.41061 5.47945
45 1SW0 PGA 0.01131 0.40525 5.47945
46 4U36 TNR 0.02513 0.401 5.47945
47 4YMU ATP 0.01387 0.40917 6.16438
48 3B5J 12D 0.00669 0.4298 6.84932
49 2POC BG6 0.003913 0.42267 6.84932
50 3NHB ADP 0.01183 0.42059 6.84932
51 1F9V ADP 0.02459 0.40286 6.84932
52 1CZA GLC 0.0202 0.40103 6.84932
53 4G9N NGA 0.02175 0.41023 6.99301
54 1G8S MET 0.0008981 0.48128 7.53425
55 5HV7 RBL 0.001676 0.47905 7.53425
56 2OG2 MLI 0.009256 0.44294 7.53425
57 2AWN ADP 0.007705 0.42467 7.53425
58 3B9Q MLI 0.02047 0.42136 7.53425
59 1KOJ PAN 0.002424 0.4143 7.53425
60 2NCD ADP 0.01652 0.4122 7.53425
61 3L6R MLI 0.02255 0.40273 7.53425
62 2J5V PCA 0.04197 0.4002 7.53425
63 1RYO OXL 0.009636 0.43981 8.21918
64 3GFS FMN 0.0005822 0.46591 8.90411
65 2KIN ADP 0.002928 0.4523 8.90411
66 1T5C ADP 0.003168 0.45191 8.90411
67 1U0J ADP 0.002416 0.44681 8.90411
68 1XP8 AGS 0.009708 0.41687 8.90411
69 2CBZ ATP 0.01609 0.41257 8.90411
70 1VMK GUN 0.01826 0.41117 8.90411
71 2CXS F6P 0.003148 0.40436 8.90411
72 3F81 STT 0.01289 0.41324 10.274
73 3LN9 FLC 0.0001132 0.5455 12.2302
74 4IP7 FBP 0.001175 0.44204 13.0137
75 4LO2 GAL BGC 0.01188 0.40582 13.0137
76 4U00 ADP 0.00401 0.44701 13.6986
77 4X1B MLI 0.01116 0.43522 13.6986
78 3N39 FMN 0.0000000395 0.57697 14.3836
79 4CP8 MLI 0.02489 0.40264 14.3836
80 4PPF FLC 0.0005722 0.49608 15.0685
81 4LTN FMN 0.0006118 0.43893 15.0685
82 4LTN NAI 0.0006399 0.42597 15.0685
83 1BG2 ADP 0.002021 0.46223 15.7534
84 3HQP FDP 0.007419 0.41814 16.4384
85 3HQP OXL 0.019 0.41368 16.4384
86 2W58 ADP 0.01608 0.41094 16.4384
87 2Q9U FMN 0.00005338 0.4911 17.8082
88 4B2D FBP 0.002104 0.43069 17.8082
89 2VVG ADP 0.007027 0.43405 19.1781
90 1GOJ ADP 0.01062 0.42232 21.2329
91 1TLL FMN 0.000000005914 0.60815 21.9178
92 4UP4 NDG 0.001091 0.47907 21.9178
93 4UP4 NAG 0.001091 0.47907 21.9178
94 2XBL M7P 0.009946 0.40035 22.6027
95 4BMO FMN 0.00000000215 0.59746 23.5294
96 2XOD FMN 0.000000001249 0.6732 24.3697
97 1RRC ADP 0.004495 0.44276 25.3425
98 1RLJ FMN 0.00000000134 0.6983 26.6187
99 1BVY FMN 0.00000000153 0.65454 28.0822
100 1B74 DGN 0.02249 0.40348 30.137
101 5GXU FMN 0.000000005228 0.66314 36.9863
102 3FJO FMN 0.0000000005255 0.68895 37.6712
103 1OBV FMN 0.000000000005516 0.7688 39.726
104 2FCR FMN 0.0000000001241 0.75494 41.0959
105 1AG9 FMN 0.00000000001087 0.77824 42.4658
106 4H2D FMN 0.00000001163 0.64823 43.8356
107 2WC1 FMN 0.00000000004219 0.75297 44.5205
108 1CZR FMN 0.0000000001054 0.73591 45.2055
109 1B1C FMN 0.000000006137 0.66016 45.2055
110 5LJI FMN 0.00000000001967 0.79081 49.3151
111 4OXX FMN 0.0000000006979 0.70067 49.3151
Pocket No.: 2; Query (leader) PDB : 4HEQ; 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: 4heq.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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