Receptor
PDB id Resolution Class Description Source Keywords
2Q3O 2 Å EC: 1.3.1.42 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF 12-O PHYTODIENOATE REDUCTASE ISOFORM 3 ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT FLAVOPROTEIN FLAVOENZYME OXIDOREDUCTASE XENOBIOTIC REDUCYELLOW ENZYME SECONDARY MESSENGER STRUCTURAL GENOMICS PRSTRUCTURE INITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURALGENOMICS CESG
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:7401;
B:9401;
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
2Q3O 2 Å EC: 1.3.1.42 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF 12-O PHYTODIENOATE REDUCTASE ISOFORM 3 ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT FLAVOPROTEIN FLAVOENZYME OXIDOREDUCTASE XENOBIOTIC REDUCYELLOW ENZYME SECONDARY MESSENGER STRUCTURAL GENOMICS PRSTRUCTURE INITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURALGENOMICS CESG
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2HS8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2HS6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3HGO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2HSA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3HGS - PHB C7 H6 O3 c1cc(ccc1C....
6 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H60 Kd = 20 uM STR C21 H30 O2 CC(=O)[C@H....
2 3P7Y - P7Y C8 H7 N O3 c1ccc(c(c1....
3 1H50 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3P67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3KFT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1VYP Kd = 0.07 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
7 3P74 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1GVQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5LGX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2ABA Kd = 0.7 uM STR C21 H30 O2 CC(=O)[C@H....
11 1VYS Kd = 0.24 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
12 1GVO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 3P81 - P81 C8 H7 N O3 c1cc(ccc1/....
14 5LGZ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 3P62 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3P82 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1GVR - TNL C7 H5 N3 O6 Cc1c(cc(cc....
18 1H63 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1H62 Kd = 17 uM ANB C19 H24 O2 C[C@]12CC[....
20 1GVS - TNF C6 H3 N3 O7 c1c(cc(c(c....
21 1H61 Kd = 13 uM PDN C21 H26 O5 C[C@]12CC(....
22 3P80 - P80 C8 H7 N O3 c1cc(cc(c1....
23 2ABB - IPA C3 H8 O CC(C)O
24 1VYR Kd = 5.4 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
25 1H51 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
27 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2HS8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 2HS6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 3HGO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2HSA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 3HGS - PHB C7 H6 O3 c1cc(ccc1C....
35 1OYB - HBA C7 H6 O2 c1cc(ccc1C....
36 1OYC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 1BWK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1OYA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 4M5P - MLA C3 H4 O4 C(C(=O)O)C....
40 4TMB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 4TMC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
44 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
46 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
48 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
51 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
52 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
54 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
55 4JIQ Kd = 0.73 mM 1L5 C9 H9 N O2 C/C(=CN(=O....
56 4JIP - HBA C7 H6 O2 c1cc(ccc1C....
57 4JIC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
58 5N6G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
59 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
60 4RNX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
61 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
62 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
63 4A3U - 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 : 2Q3O; Ligand: FMN; Similar sites found: 102
This union binding pocket(no: 1) in the query (biounit: 2q3o.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KDN CAP 0.008884 0.41835 1.53453
2 2ZRU FMN 0.000003381 0.45074 1.63043
3 4BWL MN9 0.02286 0.40877 1.64474
4 2WPB ZZI 0.02976 0.4015 1.64474
5 4N02 FNR 0.000002312 0.54402 1.96078
6 3MJY FMN 0.000007457 0.53653 2.02312
7 3MJY IJZ 0.000007457 0.53653 2.02312
8 4ORM ORO 0.0001496 0.51116 2.30179
9 4ORM FMN 0.0001496 0.51116 2.30179
10 4ORM 2V6 0.0001496 0.51116 2.30179
11 4CW5 FMN 0.00004793 0.47082 2.30179
12 1TV5 FMN 0.00003125 0.46331 2.30179
13 2RDT 2RD 0.000003407 0.54931 2.32558
14 2RDT FMN 0.000002326 0.54618 2.32558
15 1P4C FMN 0.000002126 0.55807 2.36842
16 1O68 KIV 0.005747 0.43858 2.54545
17 1KBJ FMN 0.0000005966 0.57087 2.55754
18 1KBI PYR 0.0000008115 0.56757 2.55754
19 1ME8 RVP 0.003983 0.42413 2.55754
20 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.0143 0.4223 2.55754
21 2WR1 SIA GAL NAG 0.02677 0.40391 2.55754
22 4XP7 FNR 0.00000003206 0.59035 2.60116
23 3EXS 5RP 0.00001784 0.55173 2.71493
24 5W3Y ACO 0.02274 0.40928 2.84091
25 1F76 FMN 0.00005414 0.48908 2.97619
26 1AL8 FMN 0.0000009483 0.54562 3.06407
27 1AL8 DHP 0.000002993 0.48079 3.06407
28 1E5Q SHR 0.01583 0.40341 3.06905
29 5CSS G3P 0.003359 0.44532 3.09735
30 4NAE 1GP 0.0004369 0.50344 3.11111
31 1TB3 FMN 0.000001365 0.56435 3.125
32 2FLI DX5 0.001314 0.42123 3.18182
33 3W9Z FMN 0.0000006138 0.54307 3.41615
34 1VHN FMN 0.00001124 0.554 3.45912
35 4IGH ORO 0.0001244 0.5157 3.49462
36 4IGH FMN 0.0001244 0.5157 3.49462
37 4IGH 1EA 0.0001244 0.5157 3.49462
38 5EYW PGA 0.001498 0.46295 3.61446
39 1M3U KPL 0.01432 0.4136 3.78788
40 1OFD FMN 0.000001585 0.57071 3.83632
41 1OFD AKG 0.000001528 0.56791 3.83632
42 2V68 CAP 0.004009 0.41261 3.83632
43 2V67 CAP 0.004773 0.40607 3.83632
44 1IR2 CAP 0.005686 0.40288 3.83632
45 2V63 CAP 0.004206 0.40098 3.83632
46 2V6A CAP 0.003467 0.40008 3.83632
47 4Q4K FMN 0.000007347 0.52532 3.92157
48 2TPS TPS 0.005697 0.40454 3.96476
49 4YMZ 13P 0.001518 0.46266 3.98406
50 1Q6O LG6 0.0001654 0.43873 4.16667
51 3B0P FMN 0.000000001162 0.72194 4.28571
52 2NLI FMN 0.000001094 0.55509 4.34783
53 2NLI LAC 0.003998 0.46532 4.34783
54 1IR1 CAP 0.003903 0.4131 4.34783
55 3VKC FPQ 0.002156 0.42056 4.54545
56 1OX5 1PR 0.0007146 0.40891 4.60358
57 2QCD U5P 0.002139 0.40862 4.61538
58 4D00 SIA GAL NAG 0.01988 0.40638 4.91803
59 2Z6J FMN 0.00002543 0.50849 5.12048
60 2Z6I FMN 0.00007906 0.47616 5.12048
61 2GJN FMN 0.00001089 0.48916 5.18293
62 2GJN NIS 0.00001239 0.47412 5.18293
63 4I9A NCN 0.002076 0.43256 5.20833
64 5TCI MLI 0.005581 0.43811 5.37084
65 1UJP CIT 0.004193 0.41891 5.53506
66 3BW2 FMN 0.000002481 0.48528 5.69106
67 2Y88 2ER 0.001387 0.44291 5.7377
68 3C3N FMN 0.0001315 0.40333 5.76923
69 1SW0 PGA 0.000852 0.46419 6.04839
70 1OVD FMN 0.00002165 0.42092 6.10932
71 1OVD ORO 0.00002165 0.42092 6.10932
72 3C8F MT2 0.03814 0.40176 6.53061
73 4WZH FMN 0.00005442 0.46127 6.62824
74 1X1Z BMP 0.003284 0.43872 6.74603
75 5T96 79J 0.01111 0.41944 7.30994
76 4EWN 0VR 0.001255 0.44668 7.90514
77 3GLC R5P 0.01275 0.40794 8.13559
78 1GTE IUR 0.00001131 0.4385 8.4399
79 1GTE FMN 0.00001131 0.4385 8.4399
80 1RZM E4P 0.01653 0.41959 8.87574
81 1EP2 FMN 0.00001167 0.4721 9.00322
82 1EP2 ORO 0.00002047 0.43003 9.00322
83 3OVR 5SP 0.001212 0.42742 9.21053
84 3OIX FMN 0.0003967 0.4493 9.56522
85 4UTU LRY 0.0004835 0.47062 9.60699
86 4UTW RFW 0.0006456 0.45986 9.60699
87 4A91 GLU 0.002709 0.45804 10.0671
88 5A5W GUO 0.001076 0.45243 10.2767
89 3FIU POP 0.02841 0.40573 10.4418
90 2B4G FMN 0.00005788 0.48976 11.6719
91 2YPI PGA 0.0004024 0.4855 11.7409
92 2F6U CIT 0.002893 0.45397 11.9658
93 1DJN FMN 0.000008473 0.51835 19.9488
94 1VHZ APR 0.02081 0.41107 25.7576
95 5OCS FMN 0.00000000475 0.67502 32.345
96 3HF3 FMN 0.00000001308 0.63157 32.6648
97 1PS9 FMN 0.0000000324 0.61538 43.734
98 1Z42 FMN 0.00000002826 0.67817 44.6746
99 1Z44 FMN 0.00000001808 0.67722 44.6746
100 1Z41 FMN 0.000000008077 0.59402 44.6746
101 1Z48 FMN 0.00000000827 0.59396 44.6746
102 3KRU FMN 0.000000007929 0.66418 47.8134
Pocket No.: 2; Query (leader) PDB : 2Q3O; Ligand: FMN; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 2q3o.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.01935 0.40484 None
2 5O0X FAD 0.005971 0.43135 2.06186
3 2C6Q IMP 0.003623 0.4051 2.2792
4 4IXH IMP 0.003879 0.40688 2.77008
5 3SJK LYS PRO VAL LEU ARG THR ALA 0.03849 0.40152 3.15789
6 4AF0 IMP 0.002021 0.40674 3.32481
7 2GN3 MAN 0.02839 0.40304 3.57143
8 4Z1D PEP 0.007786 0.43706 3.62319
9 1ADO 13P 0.0009327 0.42308 3.85675
10 4FFG LBS 0.01127 0.4221 4.09207
11 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.03564 0.40269 5.42636
12 2BLE 5GP 0.005316 0.40288 5.44959
13 4RW3 DKA 0.01099 0.4433 5.96026
14 4RW3 IPD 0.02735 0.40229 5.96026
15 3P7G MAN 0.02133 0.41351 6.16438
16 4ISS TAR 0.03387 0.40031 6.21118
17 1ZN7 HSX 0.01518 0.41123 7.22222
18 5CX6 CDP 0.04079 0.40013 8.18414
19 1NC4 DOF 0.03455 0.4029 10.6977
20 2DBX GLU 0.02922 0.4067 15.2632
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