Receptor
PDB id Resolution Class Description Source Keywords
1ICP 1.9 Å EC: 1.3.1.42 CRYSTAL STRUCTURE OF 12-OXOPHYTODIENOATE REDUCTASE 1 FROM TOMATO COMPLEXED WITH PEG400 SOLANUM LYCOPERSICUM BETA-ALPHA-BARREL PROTEIN-FMN-PEG COMPLEX OXIDOREDUCTASE
Ref.: X-RAY STRUCTURE OF 12-OXOPHYTODIENOATE REDUCTASE 1 PROVIDES STRUCTURAL INSIGHT INTO SUBSTRATE BINDING AND SPECIFICITY WITHIN THE FAMILY OF OYE. STRUCTURE V. 9 419 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PE A:503;
B:504;
Invalid;
Invalid;
none;
none;
submit data
414.488 C18 H38 O10 C(COC...
CL A:505;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FMN A:501;
B:502;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
SO4 A:507;
B:506;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ICP 1.9 Å EC: 1.3.1.42 CRYSTAL STRUCTURE OF 12-OXOPHYTODIENOATE REDUCTASE 1 FROM TOMATO COMPLEXED WITH PEG400 SOLANUM LYCOPERSICUM BETA-ALPHA-BARREL PROTEIN-FMN-PEG COMPLEX OXIDOREDUCTASE
Ref.: X-RAY STRUCTURE OF 12-OXOPHYTODIENOATE REDUCTASE 1 PROVIDES STRUCTURAL INSIGHT INTO SUBSTRATE BINDING AND SPECIFICITY WITHIN THE FAMILY OF OYE. STRUCTURE V. 9 419 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
3 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
3 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
5 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2Q3R - 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 : 1ICP; Ligand: FMN; Similar sites found: 134
This union binding pocket(no: 1) in the query (biounit: 1icp.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.03241 0.40979 1.06383
2 1P4C FMN 0.000002188 0.52663 1.59574
3 4HKP 16B 0.008983 0.40956 1.60256
4 2QCD U5P 0.005387 0.41619 1.92308
5 5EYW PGA 0.005976 0.44177 2.00803
6 3JQ7 DX2 0.03312 0.4068 2.08333
7 5HJQ I3P 0.02957 0.4066 2.12766
8 2HBL AMP 0.02813 0.4036 2.12766
9 1UJP CIT 0.00966 0.41145 2.21402
10 4F9U PBD 0.01448 0.42635 2.24359
11 4CW5 FMN 0.00002588 0.44092 2.39362
12 2Z9V PXM 0.02996 0.40949 2.39362
13 4IGH FMN 0.0001609 0.48764 2.41935
14 4IGH 1EA 0.0001609 0.48764 2.41935
15 4IGH ORO 0.0001609 0.48764 2.41935
16 4I9A NCN 0.001764 0.44544 2.43056
17 1AL8 FMN 0.0000004115 0.57818 2.50696
18 1AL8 DHP 0.000003718 0.50668 2.50696
19 2W68 SIA GAL BGC 0.02718 0.40578 2.5641
20 4DSU BZI 0.02095 0.42322 2.6455
21 1VHZ APR 0.01601 0.42619 2.65957
22 4WOE ADP 0.04552 0.40142 2.65957
23 1F76 FMN 0.0000359 0.4622 2.67857
24 3H22 B53 0.02817 0.40306 2.6936
25 4D00 SIA GAL NAG 0.02394 0.41054 2.76074
26 4XP7 FNR 0.000000005791 0.55084 2.89017
27 2NLI FMN 0.0000005694 0.57231 2.98913
28 2NLI LAC 0.000002302 0.52658 2.98913
29 2Z6I FMN 0.00003497 0.50263 3.01205
30 4XW2 SIM 0.02573 0.40143 3.0303
31 3VKC FPQ 0.002184 0.42993 3.14685
32 3EXS 5RP 0.00007756 0.53196 3.16742
33 1QDS PGA 0.001116 0.47378 3.18725
34 3R4S SLB 0.01676 0.41402 3.19149
35 1OVD ORO 0.00002553 0.44475 3.21543
36 1OVD FMN 0.00002553 0.44475 3.21543
37 4I90 CHT 0.04203 0.40187 3.30033
38 1OFD AKG 0.000001948 0.49671 3.45745
39 1OFD FMN 0.000002388 0.48191 3.45745
40 3T01 PPF 0.03268 0.41123 3.45745
41 5T96 79J 0.02686 0.40825 3.50877
42 3C3N FMN 0.0001004 0.43026 3.52564
43 4WQQ MAN 0.03371 0.4008 3.5461
44 4NAE 1GP 0.0002266 0.52906 3.55556
45 5CX6 CDP 0.0439 0.40366 3.7234
46 3B9O FMN 0.01879 0.40129 3.7234
47 1M3U KPL 0.01351 0.42345 3.78788
48 1RZM E4P 0.01578 0.43139 3.84615
49 2Z6J FMN 0.00003654 0.4762 3.91566
50 2C6Q IMP 0.005159 0.40479 3.9886
51 4ORM 2V6 0.0001575 0.48723 3.98936
52 4ORM FMN 0.0001575 0.48723 3.98936
53 4ORM ORO 0.0001575 0.48723 3.98936
54 1TV5 FMN 0.00005013 0.47871 3.98936
55 3QH2 3NM 0.0002719 0.51767 4.0724
56 3P7G MAN 0.0386 0.40439 4.10959
57 5T52 A2G 0.03807 0.40001 4.13223
58 5LUB 3Y7 0.01434 0.42683 4.19847
59 2G30 ALA ALA PHE 0.02012 0.43843 4.26357
60 3OIX FMN 0.0002254 0.42584 4.34783
61 3QX9 ATP 0.03714 0.40459 4.34783
62 1O68 KIV 0.009285 0.43659 4.36364
63 3OVR 5SP 0.004025 0.41523 4.38596
64 2JE7 XMM 0.03085 0.4088 4.60251
65 3BW2 FMN 0.000003059 0.51028 4.60705
66 1SW0 PGA 0.001843 0.45787 4.83871
67 2EB5 OXL 0.04415 0.40037 4.86891
68 2GJN FMN 0.00002024 0.49858 4.87805
69 2GJN NIS 0.00003329 0.48166 4.87805
70 4JEJ 1GP 0.0005151 0.48504 4.91803
71 3NZ1 3NY 0.009041 0.44438 4.98084
72 4QEK GLC 0.006738 0.40791 4.98339
73 2XSB GDL 0.01194 0.42623 5.05319
74 5KIQ SIA GAL NAG FUC 0.03239 0.4096 5.07614
75 1TB3 FMN 0.0000007275 0.54302 5.11364
76 1EP2 FMN 0.00001233 0.49835 5.14469
77 1EP2 ORO 0.00001695 0.45916 5.14469
78 5TCI MLI 0.009808 0.43243 5.31915
79 2BTM PGA 0.004657 0.44736 5.55556
80 2RDT 2RD 0.000003698 0.51787 5.58511
81 2RDT FMN 0.000001608 0.51209 5.58511
82 2YPI PGA 0.0009516 0.47726 5.66802
83 5O0X FAD 0.00807 0.43055 5.84192
84 1TRD PGH 0.001185 0.46728 6
85 2CBO TH2 0.0479 0.40258 6.08696
86 2ZRU FMN 0.000003639 0.4724 6.25
87 4YMZ 13P 0.004855 0.44643 6.3745
88 4N02 FNR 0.00000465 0.48964 6.44258
89 1KBI PYR 0.0000005898 0.55473 6.64894
90 1KBJ FMN 0.0000003451 0.53591 6.64894
91 3B0P FMN 0.0000000003647 0.7632 6.85714
92 2B4G FMN 0.0000513 0.47831 6.94006
93 3MJY IJZ 0.0000139 0.47414 7.22543
94 3MJY FMN 0.0000139 0.47414 7.22543
95 4IXH IMP 0.005246 0.40736 7.47922
96 3RKR NAP 0.01979 0.41085 7.63359
97 1BWV CAP 0.013 0.40231 7.97101
98 3ITJ CIT 0.04059 0.40061 7.98817
99 3W9Z FMN 0.0000002417 0.61516 8.07453
100 3GLC R5P 0.02074 0.40609 8.13559
101 2A9W UMP 0.04221 0.40321 8.33333
102 1S4P GDP 0.02409 0.40287 8.90805
103 4BI7 PGA 0.004794 0.44671 8.94942
104 1VHN FMN 0.000004033 0.58837 9.1195
105 4WZH FMN 0.00004576 0.48438 9.2219
106 4Q4K FMN 0.000005271 0.49445 9.80392
107 2FLI DX5 0.002527 0.42719 10
108 2ATJ BHO 0.03978 0.40058 10.0649
109 1E5Q SHR 0.01298 0.41617 10.1064
110 1VKF CIT 0.002956 0.46314 10.6383
111 1GTE FMN 0.0000161 0.45944 11.1702
112 1GTE IUR 0.0000161 0.45944 11.1702
113 3QMN A3P 0.0294 0.41048 11.6279
114 5VIT MLI 0.03262 0.40146 12.1212
115 4UTU LRY 0.001154 0.46294 12.2271
116 4UTW RFW 0.001474 0.45332 12.2271
117 1OX5 1PR 0.00103 0.42392 12.234
118 2F6U CIT 0.0008635 0.49117 12.3932
119 4Y7E BMA BMA BMA 0.04728 0.40029 13.0058
120 5CSS G3P 0.005709 0.4428 14.6018
121 3AXK NDP 0.01867 0.40143 14.7287
122 4EWN 0VR 0.0007992 0.46579 17.3913
123 4UEC MGT 0.04134 0.4009 26.9231
124 1PS9 FMN 0.0000001437 0.52901 30.5851
125 5OCS FMN 0.0000000001491 0.75949 31.8059
126 1DJN FMN 0.000001698 0.55257 32.4468
127 1Z41 FMN 0.00000000006131 0.79952 42.6035
128 1Z42 FMN 0.0000000003726 0.78627 42.6035
129 1Z44 FMN 0.0000000002959 0.77899 42.6035
130 1Z48 FMN 0.0000000002195 0.77354 42.6035
131 1Z42 HBA 0.00001468 0.58574 42.6035
132 1Z44 NPO 0.0001108 0.56589 42.6035
133 3HF3 FMN 0.00000000002734 0.65224 42.6934
134 3KRU FMN 0.0000000002661 0.67967 47.8134
Pocket No.: 2; Query (leader) PDB : 1ICP; Ligand: FMN; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 1icp.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UYW H1S 0.006563 0.40631 1.59574
2 4C1K PEP 0.04026 0.40259 8.77863
3 1N13 AG2 0.04962 0.40002 9.61539
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