-->
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...
View in 3D viewer
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: 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 : 2Q3O; Ligand: FMN; Similar sites found with APoc: 187
This union binding pocket(no: 1) in the query (biounit: 2q3o.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3KDN CAP 1.53453
2 2ZRU FMN 1.63043
3 4BWL MN9 1.64474
4 2WPB ZZI 1.64474
5 2FB3 MET 1.76471
6 2OEM 1AE 1.79028
7 5WS9 ATP 1.79028
8 4N02 FNR 1.96078
9 3MJY IJZ 2.02312
10 3MJY FMN 2.02312
11 3U6W KIV 2.04604
12 1G51 AMP 2.04604
13 4M52 M52 2.04604
14 5YRL GLC GLC 2.11268
15 5EXK MET 2.1148
16 5VKM GAL SIA 2.16049
17 4HKP 16B 2.24359
18 2C6Q NDP 2.2792
19 3RKR NAP 2.29008
20 6BFG FMN 2.30179
21 4ORM 2V6 2.30179
22 4ORM FMN 2.30179
23 4ORM ORO 2.30179
24 4CW5 FMN 2.30179
25 1TV5 FMN 2.30179
26 5XHA FRU 2.30179
27 2OO0 PLP 2.30179
28 2RDT FMN 2.32558
29 2RDT 2RD 2.32558
30 1P4C FMN 2.36842
31 1EIX BMQ 2.44898
32 5AHM IMP 2.5
33 4JZ8 CIT 2.52366
34 1O68 KIV 2.54545
35 1KBJ FMN 2.55754
36 1KBI FMN 2.55754
37 1KBI PYR 2.55754
38 1ME8 RVP 2.55754
39 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.55754
40 5AHN IMP 2.55754
41 6H45 QEI 2.55754
42 2WR1 SIA GAL NAG 2.55754
43 4XP7 FNR 2.60116
44 1PVN MZP 2.65957
45 3EXS 5RP 2.71493
46 1FDJ 13P 2.75482
47 1FDJ 2FP 2.75482
48 4IXH IMP 2.77008
49 1QDS PGA 2.78884
50 1TRD PGH 2.8
51 5U97 PIT 2.8133
52 5W3Y ACO 2.84091
53 6BVE PGA 2.85714
54 5WHT SIA 2.89855
55 6BKA FMN 2.94118
56 1F76 FMN 2.97619
57 3H22 B53 3.0303
58 1AL8 FMN 3.06407
59 1AL8 DHP 3.06407
60 1E5Q SHR 3.06905
61 5CSS G3P 3.09735
62 4NAE 1GP 3.11111
63 1TB3 FMN 3.125
64 2FLI DX5 3.18182
65 1LYX PGA 3.22581
66 1YXM ADE 3.30033
67 5T0B SIA GAL NAG 3.3033
68 4AF0 IMP 3.32481
69 3W9Z FMN 3.41615
70 1VHN FMN 3.45912
71 4IGH ORO 3.49462
72 4IGH FMN 3.49462
73 4IGH 1EA 3.49462
74 1UUO BRF 3.49462
75 1UUO ORO 3.49462
76 1UUO FMN 3.49462
77 1QGQ UDP 3.52941
78 1XF1 CIT 3.58056
79 5EYW PGA 3.61446
80 3QH2 3NM 3.61991
81 2JE7 XMM 3.76569
82 1M3U KPL 3.78788
83 1OFD AKG 3.83632
84 1OFD FMN 3.83632
85 4Z87 5GP 3.83632
86 1UZD CAP 3.83632
87 2V67 CAP 3.83632
88 2V68 CAP 3.83632
89 2VDH CAP 3.83632
90 1IR2 CAP 3.83632
91 2V63 CAP 3.83632
92 1UZH CAP 3.83632
93 2V6A CAP 3.83632
94 1ADO 13P 3.85675
95 3QMN A3P 3.87597
96 4Q4K FMN 3.92157
97 2TPS TPS 3.96476
98 2BTM PGA 3.96825
99 4YMZ 13P 3.98406
100 6DVH FMN 4.09207
101 2VGK REZ 4.09207
102 1Q6O LG6 4.16667
103 3B0P FMN 4.28571
104 2NLI LAC 4.34783
105 2NLI FMN 4.34783
106 1WDD CAP 4.34783
107 1IR1 CAP 4.34783
108 3AXK NDP 4.34783
109 3VKC FPQ 4.54545
110 1OX5 1PR 4.60358
111 2QCD U5P 4.61538
112 4D00 SIA GAL NAG 4.91803
113 3VKX T3 4.98084
114 3FYP PEP 5
115 2Z6J FMN 5.12048
116 2Z6I FMN 5.12048
117 2GJN NIS 5.18293
118 2GJN FMN 5.18293
119 4I9A NCN 5.20833
120 5TCI MLI 5.37084
121 1SR9 KIV 5.37084
122 4JDR FAD 5.37084
123 5ZZO FLC 5.47264
124 1UJP CIT 5.53506
125 3TAO PGH 5.61798
126 3BW2 FMN 5.69106
127 2Y88 2ER 5.7377
128 3C3N FMN 5.76923
129 1JCM 137 5.79151
130 1DBT U5P 5.85774
131 1SW0 PGA 6.04839
132 1OVD ORO 6.10932
133 1OVD FMN 6.10932
134 3C8F MT2 6.53061
135 3E3U NVC 6.59898
136 4WZH FMN 6.62824
137 5GVH FMN 6.6879
138 1X1Z BMP 6.74603
139 5T96 79J 7.30994
140 4M3P HCS 7.41688
141 1LOR BMP 7.45614
142 3I6B KDO 7.77778
143 4EWN 0VR 7.90514
144 5N9Z CAP 7.91367
145 5OYA CAP 7.91367
146 1LBF 137 8.09717
147 3GLC R5P 8.13559
148 1GTE FMN 8.4399
149 1GTE IUR 8.4399
150 1RZM E4P 8.87574
151 6A46 DCM 8.98438
152 1EP2 FMN 9.00322
153 1EP2 ORO 9.00322
154 3OVR 5SP 9.21053
155 3OIX FMN 9.56522
156 1VKF CIT 9.57447
157 4UTW RFW 9.60699
158 4UTU LRY 9.60699
159 4Z0G 5GP 9.97442
160 4A91 GLU 10.0671
161 4JEJ 1GP 10.2459
162 5A5W GUO 10.2767
163 3FIU POP 10.4418
164 4PL9 ADP 10.929
165 5XFV FMN 11.0778
166 2YPI PGA 11.7409
167 2F6U CIT 11.9658
168 3UWV 2PG 12.6437
169 4LKK SIA GAL 12.7389
170 1W8S FBP 12.9278
171 1O9W NAG 14.6893
172 5J5R IMP 15.1671
173 5J5R 6G1 15.1671
174 1BWV CAP 16.6667
175 4BI7 PGA 16.7315
176 1DJN FMN 19.9488
177 1VHZ APR 25.7576
178 5OCS FMN 32.345
179 3HF3 FMN 32.6648
180 2H8Z FMN 41.7827
181 2H8Z 8CM 41.7827
182 1PS9 FMN 43.734
183 1Z42 FMN 44.6746
184 1Z44 FMN 44.6746
185 1Z48 FMN 44.6746
186 1Z41 FMN 44.6746
187 3KRU FMN 47.8134
Pocket No.: 2; Query (leader) PDB : 2Q3O; Ligand: FMN; Similar sites found with APoc: 71
This union binding pocket(no: 2) in the query (biounit: 2q3o.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 1KKR 2AS 1.27877
3 2AWN ADP 1.31234
4 4YJ1 ADP 2.04604
5 5O0X FAD 2.06186
6 5YRM BGC GLC 2.11268
7 4HKP TKW 2.24359
8 2C6Q IMP 2.2792
9 4C1K PEP 2.29008
10 3B2Q AES 2.30179
11 5OSW DIU 2.55754
12 3W6X HZP 2.62009
13 1NLU IVA PHI TYB 2.7027
14 2Y65 ADP 2.73973
15 5WHT SIA GAL 2.89855
16 4CSD MFU 2.94118
17 1O5Q PYR 2.95082
18 6EOM ALA LYS 3.06905
19 3SJK LYS PRO VAL LEU ARG THR ALA 3.15789
20 1WLJ U5P 3.1746
21 5VJN ADE 3.20856
22 4RHS SIA SIA GAL 3.27869
23 2HBL AMP 3.32481
24 2GN3 MAN 3.57143
25 2G50 PYR 3.58056
26 4Z1D PEP 3.62319
27 1DQX BMP 3.74532
28 5HWV MBN 3.84615
29 4FFG LBS 4.09207
30 6C4A PYR 4.09207
31 1W55 GPP 4.31267
32 5A1S FLC 4.34783
33 5IHE D5M 4.60358
34 1TZJ A3B 4.73373
35 3PH4 AOS 4.73373
36 4D52 GIV 4.7619
37 2OFW ADX 4.80769
38 4IP7 FLC 5.11509
39 4A59 AMP 5.11509
40 1Z0N BCD 5.20833
41 2BLE 5GP 5.44959
42 3HQP OXL 5.88235
43 3A75 GLU 5.94595
44 4RW3 DKA 5.96026
45 4RW3 IPD 5.96026
46 3Q72 GNP 6.0241
47 3P7G MAN 6.16438
48 4ISS TAR 6.21118
49 2IRY DGT 6.27063
50 4LFL TG6 6.39535
51 5YRI GLC GLC 7.04225
52 5YRJ BGC GLC 7.04225
53 5YRG BGC GLC 7.04225
54 1TKU 5RP 7.35294
55 2BOS GLA GAL GLC NBU 7.35294
56 3KIF GDL 7.54717
57 5CX6 CDP 8.18414
58 3GD8 GOL 8.52018
59 1IGW PYR 9.46292
60 1C3M MAN MAN 10.2041
61 5DYO FLU 10.3774
62 1NC4 DOF 10.6977
63 4TQK NAG 13.555
64 1G8K MGD 14.2857
65 1TL2 NDG 14.4068
66 2GUC MAN 14.7541
67 1QPR PPC 14.7887
68 2DBX GLU 15.2632
69 5ABX MGP 17.8947
70 6F7X MFU 21.1111
71 1LES GLC FRU 21.1538
APoc FAQ
Feedback