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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:603;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FMN A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
SO4 A:601;
B:602;
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
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: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HSA; Ligand: FMN; Similar sites found with APoc: 228
This union binding pocket(no: 1) in the query (biounit: 2hsa.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3TD3 GLY None
2 4AF0 IMP 1.49254
3 6BFG FMN 1.50376
4 2Z6I FMN 1.50602
5 4N02 FNR 1.68067
6 5O0X FAD 1.71821
7 3MJY IJZ 1.7341
8 3MJY FMN 1.7341
9 5XLA SIA 1.74129
10 2FB3 MET 1.76471
11 1P4C FMN 1.84211
12 2ZRU FMN 1.90217
13 2BLE 5GP 1.90736
14 4HKP 16B 1.92308
15 4HKP TKW 1.92308
16 2OEM 1AE 1.99005
17 1KKR 2AS 1.99005
18 3N26 ARG 2.03252
19 6H45 QEI 2.04082
20 4I9A NCN 2.08333
21 5CSS G3P 2.21239
22 4CW5 FMN 2.23881
23 4TVD BGC 2.23881
24 2HK1 FUD 2.26537
25 4WZH FMN 2.30548
26 2BTM PGA 2.38095
27 2NLI FMN 2.44565
28 2NLI LAC 2.44565
29 1TV5 FMN 2.48756
30 4AP9 1PS 2.48756
31 4ORM 2V6 2.49377
32 4ORM FMN 2.49377
33 4ORM ORO 2.49377
34 1VHZ APR 2.52525
35 2C6Q IMP 2.5641
36 2C6Q NDP 2.5641
37 4XP7 FNR 2.60116
38 5UXM TRP 2.64901
39 1RZM E4P 2.66272
40 1JCM 137 2.7027
41 5K6A 6QT 2.77778
42 3JQ8 DX3 2.77778
43 4CM4 4NR 2.77778
44 6DVH FMN 2.79188
45 3VKC FPQ 2.7972
46 5YRF GLC GLC 2.8169
47 5YRL GLC GLC 2.8169
48 5YRJ BGC GLC 2.8169
49 5YRG BGC GLC 2.8169
50 3KIF GDL 2.83019
51 6BVE PGA 2.85714
52 2V6A CAP 2.85714
53 2V67 CAP 2.85714
54 2V68 CAP 2.85714
55 2VDH CAP 2.85714
56 2V63 CAP 2.85714
57 1IR2 CAP 2.85714
58 4F9U PBD 2.88462
59 1KBJ FMN 2.98507
60 5ZZO FLC 2.98507
61 1UZD CAP 2.98507
62 4A59 AMP 2.98507
63 4ZV1 ARG 3.00429
64 1FDJ 13P 3.0303
65 1FDJ 2FP 3.0303
66 4NAE 1GP 3.11111
67 5ABX MGP 3.15789
68 4URS C2E 3.19149
69 1ME8 RVP 3.23383
70 1ZFJ IMP 3.23383
71 1RJW ETF 3.24484
72 1F76 FMN 3.27381
73 1UZH CAP 3.27869
74 1TIQ COA 3.33333
75 1PVN MZP 3.45745
76 4YMX ARG 3.46154
77 1OFD AKG 3.48259
78 1OFD FMN 3.48259
79 2HBL AMP 3.48259
80 1E5Q SHR 3.48259
81 4YJ1 ADP 3.48259
82 5NGZ 2BG 3.5533
83 3EXS 5RP 3.61991
84 4IP7 FLC 3.73134
85 4IGH ORO 3.76344
86 4IGH 1EA 3.76344
87 4IGH FMN 3.76344
88 2YJP CYS 3.78007
89 2F6U CIT 3.84615
90 1TZJ A3B 3.84615
91 3FYP PEP 3.92857
92 4UTU LRY 3.93013
93 4UTW RFW 3.93013
94 4RW3 DKA 3.97351
95 1OX5 1PR 3.9801
96 5CX6 CDP 3.9801
97 6EOM ALA LYS 3.9801
98 4A91 GLU 4.02685
99 3GD8 GOL 4.03587
100 3GLC R5P 4.0678
101 2HYQ MAN MAN 4.09836
102 5LUB 3Y7 4.19847
103 2J83 BAT 4.19847
104 2QCD U5P 4.23077
105 2GJN NIS 4.26829
106 2GJN FMN 4.26829
107 3B0P FMN 4.28571
108 4LUT DCS 4.41558
109 1P7T PYR 4.47761
110 3C3N FMN 4.48718
111 1BTN I3P 4.71698
112 4L9Z OXL 4.71976
113 3CV2 OXL 4.72637
114 5XFV FMN 4.79042
115 6BKA FMN 4.81283
116 2Z6J FMN 4.81928
117 1OVD ORO 4.82315
118 1OVD FMN 4.82315
119 1M5W DXP 4.93827
120 4IXH IMP 4.98615
121 1AL8 FMN 5.01393
122 1AL8 DHP 5.01393
123 4Z87 5GP 5.22388
124 4Z0G 5GP 5.22388
125 5N9Z CAP 5.47264
126 5OYA CAP 5.47264
127 4DG8 AMP 5.47264
128 2Z9V PXM 5.61225
129 2YPI PGA 5.66802
130 1IR1 CAP 5.69106
131 1DBT U5P 5.85774
132 3QH2 3NM 5.88235
133 2C3W GLC GLC GLC GLC 5.88235
134 1UJP CIT 5.90406
135 4ZCW 4NG 5.97015
136 1UA4 GLC 6.15385
137 1UA4 BGC 6.15385
138 2YLN CYS 6.21891
139 1M3U KPL 6.21891
140 5N0L ILE 6.28931
141 5EXK MET 6.34441
142 1WLJ U5P 6.34921
143 3TAO PGH 6.36704
144 5EYW PGA 6.4257
145 1KBI PYR 6.46766
146 1KBI FMN 6.46766
147 1GTE FMN 6.46766
148 1GTE IUR 6.46766
149 1EP2 FMN 6.51341
150 1EP2 ORO 6.51341
151 3UWV 2PG 6.51341
152 1VHN FMN 6.60377
153 1DQX BMP 6.74157
154 1QDS PGA 6.77291
155 1TRD PGH 6.8
156 1VKF CIT 6.91489
157 5T96 79J 7.01754
158 5AHN IMP 7.15746
159 5XHA FRU 7.21393
160 6F6J CUW 7.26257
161 2BOS GLA GAL GLC 7.35294
162 2BOS GLA GAL GLC NBU 7.35294
163 3LGS SAH 7.49064
164 3BW2 FMN 7.58808
165 1XXA ARG 7.69231
166 2RDT FMN 7.75194
167 2RDT 2RD 7.75194
168 5T48 MGP 7.8125
169 3OIX FMN 7.82609
170 3BXF 13P 7.84314
171 4EWN 0VR 7.90514
172 4XJ2 FMN 7.97872
173 1D8C GLV 8.20895
174 5GVH FMN 8.28025
175 5TCI MLI 8.45771
176 1MUU SUC 8.48624
177 1UUO FMN 8.60215
178 1UUO BRF 8.60215
179 1UUO ORO 8.60215
180 5O0J GLC 8.70647
181 5AHM IMP 8.75
182 4Q4K FMN 8.96359
183 2Y88 2ER 9.01639
184 4R3U 5AD 9.49367
185 3E3U NVC 9.64467
186 1TB3 FMN 9.65909
187 5J5R 6G1 10.0257
188 5J5R IMP 10.0257
189 1Q6O LG6 10.6481
190 4JEJ 1GP 10.6557
191 3CTL S6P 10.8225
192 2G30 ALA ALA PHE 11.2403
193 1P4V GLY 11.5254
194 2GBB CIT 11.5385
195 4UEC MGT 11.5385
196 3W9Z FMN 11.8012
197 5A5W GUO 12.253
198 4YMZ 13P 12.3506
199 1LYX PGA 12.5
200 4K10 NI9 12.7072
201 2FLI DX5 13.1818
202 5VJN ADE 13.369
203 3OVR 5SP 14.0351
204 1QGQ UDP 14.1176
205 4BKS X6C 14.1975
206 4JE5 PMP 15.1741
207 1SW0 PGA 15.3226
208 1BWV CAP 15.942
209 3AXK NDP 17.0543
210 3QX9 ATP 17.3913
211 4BI7 PGA 17.5097
212 1RBL CAP 18.3486
213 1ONI BEZ 20.2899
214 1WDD CAP 20.3125
215 1PS9 FMN 28.607
216 5OCS FMN 30.4582
217 5OCS CIT 30.4582
218 1DJN FMN 38.3085
219 2H8Z 8CM 41.2256
220 2H8Z FMN 41.2256
221 1Z42 FMN 44.6746
222 1Z44 FMN 44.6746
223 1Z48 FMN 44.6746
224 1Z41 FMN 44.6746
225 1Z44 NPO 44.6746
226 1Z42 HBA 44.6746
227 3HF3 FMN 44.6991
228 3KRU FMN 48.105
Pocket No.: 2; Query (leader) PDB : 2HSA; Ligand: FMN; Similar sites found with APoc: 43
This union binding pocket(no: 2) in the query (biounit: 2hsa.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5WHT SIA GAL None
2 5WHT SIA None
3 4KCT PYR 1.24378
4 1XF1 CIT 1.49254
5 1TKK ALA GLU 1.63934
6 4D00 SIA GAL NAG 1.63934
7 1YTM OXD 1.74129
8 3HQP OXL 1.74129
9 1SZ0 M6P 1.74129
10 2FB3 5AD 1.76471
11 5WS9 ATP 2.48756
12 4H6B 10Y 2.5641
13 4H6B 10X 2.5641
14 2A9W UMP 2.65152
15 5YRI GLC GLC 2.8169
16 2XZ9 PYR 3.08642
17 5T52 A2G 3.30579
18 4DD8 BAT 3.36538
19 3DER ALA LYS 3.47826
20 2B4D COA 4.09357
21 1XT8 CYS 4.10959
22 4L80 OXL 4.31034
23 1IGW PYR 4.47761
24 1O68 KIV 4.72727
25 4M52 M52 4.97512
26 5NBW 8SK 5.14019
27 4M3P HCS 5.47264
28 2PN6 GLN 6.66667
29 1SZ2 BGC 6.71642
30 4UCI GTP 6.96517
31 2G3F IZC 6.96517
32 2UYN 2KT 6.97674
33 1N13 AG2 7.07965
34 2QQC AG2 7.14286
35 5W3Y ACO 7.21393
36 6A46 DCM 7.42188
37 3QPB URA 7.44681
38 4RDN 6MD 7.78443
39 4XPQ FUL 10.199
40 4BJ8 BTN 10.3175
41 3IT6 ORN 11.2195
42 3D04 SAK 14.4654
43 1ZHS NAG NAG BMA MAN MAN 15.0442
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