Receptor
PDB id Resolution Class Description Source Keywords
3HGS 2 Å EC: 1.3.1.42 CRYSTAL STRUCTURE OF TOMATO OPR3 IN COMPLEX WITH PHB SOLANUM LYCOPERSICUM ALPHA BETA BARREL REDUCTASE COMPLEX FLAVOPROTEIN ENANTIOSELECTIVITY FATTY ACID BIOSYNTHESIS FMN LIPID SYNTHESIS NADP OXIDOREDUCTASE OXYLIPIN BIOSYNTHESIS PEROXISOME
Ref.: STRUCTURAL BASIS OF SUBSTRATE SPECIFICITY OF PLANT 12-OXOPHYTODIENOATE REDUCTASES. J.MOL.BIOL. V. 392 1266 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
PHB A:402;
B:402;
Valid;
Valid;
none;
none;
submit data
138.121 C7 H6 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HSA 1.5 Å EC: 1.3.1.42 CRYSTAL STRUCTURE OF 12-OXOPHYTODIENOATE REDUCTASE 3 (OPR3) FROM TOMATO SOLANUM LYCOPERSICUM ALPHA BETA 8 BARREL FLAVOPROTEIN JASMONATE BIOSYNTHESIS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 12-OXOPHYTODIENOATE REDUCTASE 3 FROM TOMATO: SELF-INHIBITION BY DIMERIZATION. PROC.NATL.ACAD.SCI.USA V. 103 14337 2006
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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....
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
Ligand no: 2; Ligand: PHB; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PHB 1 1
2 AC6 0.592593 0.764706
3 DBE 0.555556 0.833333
4 MBO 0.482759 0.611111
5 ANN 0.451613 0.789474
6 HGB 0.451613 0.619048
7 HC4 0.441176 0.941176
8 BEZ 0.428571 0.625
9 HQE 0.409091 0.8125
10 4HP 0.40625 0.842105
11 EN1 0.4 0.761905
12 34D 0.4 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HSA; Ligand: FMN; Similar sites found: 106
This union binding pocket(no: 1) in the query (biounit: 2hsa.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AF0 IMP 0.0009148 0.40041 1.49254
2 2Z6I FMN 0.00002952 0.50575 1.50602
3 4N02 FNR 0.000001788 0.50477 1.68067
4 5O0X FAD 0.00989 0.42609 1.71821
5 3MJY IJZ 0.000006014 0.51153 1.7341
6 3MJY FMN 0.000006014 0.51153 1.7341
7 5XLA SIA 0.02806 0.41123 1.74129
8 1P4C FMN 0.000001401 0.53408 1.84211
9 2ZRU FMN 0.000006703 0.46498 1.90217
10 4I9A NCN 0.001172 0.4536 2.08333
11 5CSS G3P 0.004488 0.44819 2.21239
12 4CW5 FMN 0.00002702 0.44242 2.23881
13 2HK1 FUD 0.03505 0.40189 2.26537
14 4WZH FMN 0.00001784 0.50078 2.30548
15 2NLI LAC 0.000001291 0.52625 2.44565
16 2NLI FMN 0.0000003011 0.526 2.44565
17 1TV5 FMN 0.00001588 0.49838 2.48756
18 4ORM 2V6 0.00006822 0.50255 2.49377
19 4ORM FMN 0.00006822 0.50255 2.49377
20 4ORM ORO 0.00006822 0.50255 2.49377
21 2C6Q NDP 0.004132 0.4129 2.5641
22 4XP7 FNR 0.00000001696 0.53799 2.60116
23 1RZM E4P 0.002228 0.47577 2.66272
24 3VKC FPQ 0.001039 0.44388 2.7972
25 2V68 CAP 0.004067 0.42159 2.85714
26 2V67 CAP 0.004136 0.41793 2.85714
27 1IR2 CAP 0.00513 0.41388 2.85714
28 1KBJ FMN 0.0000007769 0.52418 2.98507
29 4ZV1 ARG 0.03014 0.40533 3.00429
30 4NAE 1GP 0.0002902 0.52173 3.11111
31 1ME8 RVP 0.00166 0.42225 3.23383
32 1F76 FMN 0.00001894 0.4728 3.27381
33 4YMX ARG 0.03095 0.40097 3.46154
34 1OFD AKG 0.0000005875 0.55244 3.48259
35 1OFD FMN 0.0000007276 0.55244 3.48259
36 3EXS 5RP 0.00006471 0.53591 3.61991
37 4IGH 1EA 0.0001008 0.49622 3.76344
38 4IGH ORO 0.0001008 0.49622 3.76344
39 4IGH FMN 0.0001008 0.49622 3.76344
40 2YJP CYS 0.03662 0.40456 3.78007
41 2F6U CIT 0.001077 0.4861 3.84615
42 4UTU LRY 0.0009354 0.46732 3.93013
43 4UTW RFW 0.001163 0.45814 3.93013
44 4RW3 DKA 0.02703 0.41563 3.97351
45 1OX5 1PR 0.0007421 0.42945 3.9801
46 4A91 GLU 0.01144 0.41903 4.02685
47 3GLC R5P 0.02095 0.40588 4.0678
48 5LUB 3Y7 0.03772 0.40246 4.19847
49 2GJN FMN 0.000008992 0.51272 4.26829
50 2GJN NIS 0.000009875 0.50209 4.26829
51 3B0P FMN 0.000000002135 0.72721 4.28571
52 1P7T PYR 0.01419 0.42782 4.47761
53 3C3N FMN 0.00005421 0.4792 4.48718
54 3CV2 OXL 0.01655 0.4279 4.72637
55 2Z6J FMN 0.00001585 0.49 4.81928
56 1OVD ORO 0.000009499 0.45857 4.82315
57 1OVD FMN 0.000009499 0.45857 4.82315
58 4IXH IMP 0.001633 0.42847 4.98615
59 1AL8 FMN 0.000000545 0.5731 5.01393
60 1AL8 DHP 0.00000535 0.50101 5.01393
61 2B4G FMN 0.00002673 0.47298 5.04732
62 2Z9V PXM 0.02646 0.41238 5.61225
63 2YPI PGA 0.001348 0.46965 5.66802
64 1DBT U5P 0.01349 0.40158 5.85774
65 1UJP CIT 0.005892 0.42135 5.90406
66 2YLN CYS 0.004722 0.45315 6.21891
67 5EYW PGA 0.002821 0.45859 6.4257
68 1KBI PYR 0.000001554 0.5186 6.46766
69 1GTE IUR 0.000007933 0.47069 6.46766
70 1GTE FMN 0.000007933 0.47069 6.46766
71 1EP2 FMN 0.000009653 0.50248 6.51341
72 1EP2 ORO 0.00001516 0.46173 6.51341
73 1VHN FMN 0.00000478 0.44006 6.60377
74 3LGS SAH 0.02723 0.40022 7.49064
75 3BW2 FMN 0.000001539 0.52159 7.58808
76 2RDT 2RD 0.000005619 0.51089 7.75194
77 2RDT FMN 0.000002265 0.50685 7.75194
78 3OIX FMN 0.00004848 0.44964 7.82609
79 4EWN 0VR 0.0002523 0.48928 7.90514
80 1D8C GLV 0.005772 0.45914 8.20895
81 5TCI MLI 0.01215 0.43005 8.45771
82 1MUU SUC 0.02641 0.43953 8.48624
83 4Q4K FMN 0.000002584 0.5067 8.96359
84 2Y88 2ER 0.0009181 0.43113 9.01639
85 1TB3 FMN 0.000001056 0.53682 9.65909
86 1Q6O LG6 0.0002125 0.40398 10.6481
87 2G30 ALA ALA PHE 0.04647 0.41773 11.2403
88 4UEC MGT 0.03233 0.40256 11.5385
89 3W9Z FMN 0.0000009365 0.48933 11.8012
90 5A5W GUO 0.0005844 0.44368 12.253
91 4YMZ 13P 0.00242 0.46202 12.3506
92 2FLI DX5 0.0005575 0.40326 13.1818
93 3OVR 5SP 0.0008783 0.40157 14.0351
94 4JE5 PMP 0.03007 0.40161 15.1741
95 1PS9 FMN 0.0000001033 0.53525 28.607
96 5OCS FMN 0.00000000132 0.71691 30.4582
97 5OCS CIT 0.001757 0.41593 30.4582
98 1DJN FMN 0.000003616 0.49155 38.3085
99 1Z42 FMN 0.000000009251 0.71784 44.6746
100 1Z44 FMN 0.000000006339 0.71518 44.6746
101 1Z41 FMN 0.000000002575 0.54341 44.6746
102 1Z48 FMN 0.000000002621 0.54326 44.6746
103 1Z44 NPO 0.01271 0.40726 44.6746
104 1Z42 HBA 0.00448 0.40605 44.6746
105 3HF3 FMN 0.0000000009253 0.60427 44.6991
106 3KRU FMN 0.00000001199 0.61581 48.105
Pocket No.: 2; Query (leader) PDB : 2HSA; 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: 2hsa.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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