Receptor
PDB id Resolution Class Description Source Keywords
3W9Z 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF DUSC ESCHERICHIA COLI TIM BARREL REDUCTASE TRNA OXIDOREDUCTASE
Ref.: STRUCTURE OF DIHYDROURIDINE SYNTHASE C (DUSC) FROM ESCHERICHIA COLI ACTA CRYSTALLOGR.,SECT.F V. 69 834 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:401;
Valid;
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
3W9Z 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF DUSC ESCHERICHIA COLI TIM BARREL REDUCTASE TRNA OXIDOREDUCTASE
Ref.: STRUCTURE OF DIHYDROURIDINE SYNTHASE C (DUSC) FROM ESCHERICHIA COLI ACTA CRYSTALLOGR.,SECT.F V. 69 834 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3W9Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 3W9Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3W9Z - 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 : 3W9Z; Ligand: FMN; Similar sites found: 137
This union binding pocket(no: 1) in the query (biounit: 3w9z.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Z1D PEP 0.01952 0.40521 None
2 1P4C FMN 0.000007144 0.55273 1.5528
3 1AL8 FMN 0.0000001947 0.54823 1.86335
4 4CW5 FMN 0.00003503 0.49895 1.86335
5 1AL8 DHP 0.000001118 0.47437 1.86335
6 1OVD FMN 0.00001785 0.41593 1.92926
7 1OVD ORO 0.00001785 0.41593 1.92926
8 3MJY IJZ 0.00007351 0.50841 2.17391
9 3MJY FMN 0.00007351 0.50841 2.17391
10 3OIX FMN 0.0002649 0.46966 2.17391
11 4WZH FMN 0.00005736 0.44704 2.17391
12 2B4G FMN 0.00003116 0.45229 2.2082
13 3C3N FMN 0.00005666 0.4053 2.24359
14 1AD4 HH2 0.01147 0.40115 2.25564
15 3EXS 5RP 0.0001471 0.50025 2.26244
16 1QDS PGA 0.0004464 0.47702 2.39044
17 2Q3R FMN 0.0000001634 0.60209 2.48447
18 2BLE 5GP 0.007438 0.41191 2.48447
19 4CJN QNZ 0.02398 0.40369 2.48447
20 1EYE PMM 0.006038 0.41811 2.5
21 3TAO PGH 0.0003162 0.4289 2.62172
22 1Q6O LG6 0.001029 0.42671 2.77778
23 2YPI PGA 0.0006007 0.47081 2.83401
24 1OYB FMN 0.0000001531 0.5555 3
25 1OYB HBA 0.0000002266 0.52182 3
26 4Q4K FMN 0.0000003311 0.60216 3.10559
27 4I9A NCN 0.0008991 0.44275 3.125
28 4YMZ 13P 0.0008735 0.46866 3.18725
29 1TRD PGH 0.0006933 0.42259 3.2
30 1DQX BMP 0.002366 0.4243 3.37079
31 1PS9 FMN 0.000001723 0.56321 3.41615
32 4M5P FMN 0.000001112 0.54319 3.41615
33 2Q3O FMN 0.0000006138 0.54307 3.41615
34 1OFD AKG 0.000006049 0.43801 3.41615
35 1OFD FMN 0.000007135 0.42627 3.41615
36 2ZZV LAC 0.01667 0.41467 3.41615
37 1QPR PPC 0.006514 0.40516 3.52113
38 5EYW PGA 0.002207 0.44875 3.61446
39 4RNV HBA 0.02497 0.40005 3.72671
40 1JCM 137 0.001326 0.42564 3.861
41 2JE7 XMM 0.01684 0.40934 4.1841
42 1KBJ FMN 0.0000002044 0.61146 4.34783
43 1KBI PYR 0.0000002743 0.60817 4.34783
44 2RDT 2RD 0.0000009772 0.5919 4.34783
45 2RDT FMN 0.0000006733 0.58849 4.34783
46 1SW0 PGA 0.000652 0.4636 4.43548
47 2G30 ALA ALA PHE 0.0133 0.40377 4.65116
48 1TB3 FMN 0.0000009726 0.59001 4.65839
49 4N02 FNR 0.00001588 0.52551 4.65839
50 2BTM PGA 0.0006093 0.47639 4.7619
51 3CTL S6P 0.005458 0.4067 4.7619
52 4HKP 16B 0.0008713 0.43904 4.80769
53 4HKP TKW 0.001103 0.41421 4.80769
54 2VHL GLP 0.008308 0.41577 4.96894
55 3GFZ C2E 0.009091 0.40369 4.96894
56 3GLC R5P 0.005172 0.42128 5.08475
57 3VRV YSD 0.02409 0.40675 5.16605
58 1F76 FMN 0.0002535 0.47422 5.2795
59 4L2I NAD 0.02289 0.4062 5.2795
60 3MI2 PFU 0.006228 0.43573 5.37634
61 3W9F I3P 0.006702 0.41939 5.38462
62 4N14 WR7 0.01331 0.4102 5.41401
63 2FLI DX5 0.0005765 0.45096 5.45455
64 4X7G NAP 0.005396 0.40007 5.57769
65 3PJU C2E 0.006898 0.41197 5.62249
66 3OVR 5SP 0.0009077 0.41747 5.70175
67 2Z6I FMN 0.00001403 0.48777 5.72289
68 2QCD U5P 0.001399 0.43227 5.76923
69 5TCI MLI 0.005046 0.4427 5.7971
70 3KRU FMN 0.0000003311 0.61521 5.90062
71 2GOU FMN 0.000002311 0.57859 5.90062
72 2GJN FMN 0.00001054 0.47233 6.21118
73 2GJN NIS 0.00001204 0.45804 6.21118
74 2BO9 VAL 0.02181 0.40358 6.30631
75 3QH2 3NM 0.0007522 0.47804 6.33484
76 1X1Z BMP 0.005915 0.4368 6.34921
77 4JIQ FMN 0.00000009496 0.54324 6.52174
78 4JIQ 1L5 0.00000009496 0.54324 6.52174
79 1EIX BMQ 0.003626 0.40718 6.53061
80 4IGH FMN 0.0005528 0.49781 6.8323
81 4IGH 1EA 0.0005528 0.49781 6.8323
82 4IGH ORO 0.0005528 0.49781 6.8323
83 4AF0 IMP 0.003488 0.41875 6.8323
84 4QNW FMN 0.0000001553 0.57634 7.45342
85 2VD9 IN5 0.004619 0.41535 7.45342
86 2VD9 EPC 0.005912 0.40683 7.45342
87 4NAE 1GP 0.00003016 0.55765 7.55556
88 2ZRU FMN 0.00001561 0.41667 7.76398
89 1M5W DXP 0.00599 0.43224 7.81893
90 4A3U FMN 0.00000002167 0.64317 8.07453
91 1Z44 FMN 0.0000001042 0.63266 8.07453
92 1ICP FMN 0.0000002417 0.61516 8.07453
93 1Z41 FMN 0.0000001636 0.61501 8.07453
94 1Z42 FMN 0.0000005582 0.60778 8.07453
95 1Z48 FMN 0.0000001927 0.57776 8.07453
96 2R14 FMN 0.0000003732 0.51462 8.07453
97 2R14 TXD 0.0000005787 0.47946 8.07453
98 5A5W GUO 0.0005161 0.47885 8.3004
99 4LH0 GLV 0.01047 0.41475 8.38509
100 1OX5 1PR 0.0003712 0.40143 8.38509
101 5F90 LMR 0.01973 0.4111 8.97436
102 5F90 GLA GAL 0.02184 0.40791 8.97436
103 1VYP TNF 0.0000001588 0.54747 9.31677
104 1VYP FMN 0.000000181 0.53667 9.31677
105 4TMC FMN 0.0000003324 0.55308 9.62733
106 4TMC HBA 0.0000005536 0.52582 9.62733
107 4FOU C2E 0.009351 0.40915 9.62733
108 4FOJ C2E 0.009065 0.40217 9.62733
109 1LYX PGA 0.0005925 0.42962 10.0806
110 2Z6J FMN 0.000005037 0.4606 10.8696
111 2HSA FMN 0.0000009365 0.48933 11.8012
112 4ORM FMN 0.0005332 0.49783 12.1118
113 4ORM 2V6 0.0005332 0.49783 12.1118
114 4ORM ORO 0.0005332 0.49783 12.1118
115 1TV5 FMN 0.0003839 0.41584 12.1118
116 2C91 NAP 0.01722 0.40261 12.4224
117 2Y88 2ER 0.0009182 0.46242 12.7049
118 4BI7 PGA 0.000682 0.40756 12.8405
119 1DJN FMN 0.00004906 0.50182 13.6646
120 1ME8 RVP 0.004595 0.43133 13.6646
121 5CSS G3P 0.001361 0.45914 13.7168
122 3BW2 FMN 0.0000004335 0.48446 13.8211
123 2NLI FMN 0.000007158 0.53854 14.5963
124 2NLI LAC 0.01993 0.43899 14.5963
125 1GTE FMN 0.00003397 0.41509 15.528
126 1GTE IUR 0.00003397 0.41509 15.528
127 1DBT U5P 0.004402 0.40882 16.318
128 4EWN 0VR 0.001525 0.43696 16.6008
129 4UTU LRY 0.00006672 0.50386 17.4672
130 4UTW RFW 0.00011 0.48819 17.4672
131 2F6U CIT 0.002881 0.44842 19.2308
132 3HF3 FMN 0.0000003325 0.59442 19.4842
133 5OCS FMN 0.0000001791 0.59728 20.4969
134 1EP2 FMN 0.000002946 0.47619 21.5434
135 1EP2 ORO 0.000001997 0.44705 21.5434
136 4XP7 FNR 0.0000000000655 0.74477 36.9565
137 1VHN FMN 0.0000000001508 0.77549 37.4214
Feedback