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Receptor
PDB id Resolution Class Description Source Keywords
2Q3R 2 Å EC: 1.3.1.42 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF AT1G ARABIDOPSIS THALIANA ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT STRGENOMICS PROTEIN STRUCTURE INITIATIVE PSI CENTER FOR EUKSTRUCTURAL GENOMICS CESG PLANT PROTEIN
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:373;
Valid;
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
2Q3R 2 Å EC: 1.3.1.42 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF AT1G ARABIDOPSIS THALIANA ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT STRGENOMICS PROTEIN STRUCTURE INITIATIVE PSI CENTER FOR EUKSTRUCTURAL GENOMICS CESG PLANT PROTEIN
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 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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: 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 : 2Q3R; Ligand: FMN; Similar sites found with APoc: 168
This union binding pocket(no: 1) in the query (biounit: 2q3r.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3HP8 SUC None
2 4Q4K FMN 1.40056
3 6BFG FMN 1.6129
4 1OX5 1PR 1.6129
5 5U97 PIT 1.6129
6 1TZJ A3B 1.77515
7 1P4C FMN 1.88172
8 4AF0 IMP 1.88172
9 3II1 BGC 1.88172
10 4HKP 16B 1.92308
11 4HKP TKW 1.92308
12 1TB3 FMN 1.98864
13 3H22 B53 2.0202
14 5YRL GLC GLC 2.11268
15 5YRM BGC GLC 2.11268
16 5AHN IMP 2.15054
17 3MI2 PFU 2.15054
18 2FAH MLA 2.15054
19 5AHM IMP 2.15054
20 4Z1D PEP 2.17391
21 1O68 KIV 2.18182
22 2QCD U5P 2.30769
23 1R6D NAD 2.37389
24 6BKA FMN 2.41935
25 4Z0G 5GP 2.41935
26 2Z9V PXM 2.41935
27 2ZRU FMN 2.44565
28 3W9Z FMN 2.48447
29 3C3N FMN 2.5641
30 2C6Q NDP 2.5641
31 2C6Q IMP 2.5641
32 4QEK GLC 2.65781
33 6DVH FMN 2.68817
34 1GTE FMN 2.68817
35 1GTE IUR 2.68817
36 2BLE 5GP 2.7248
37 2BTM PGA 2.77778
38 5EYW PGA 2.81124
39 4YMZ 13P 3.18725
40 1VKF CIT 3.19149
41 1OFD AKG 3.22581
42 1OFD FMN 3.22581
43 1LYX PGA 3.22581
44 5UN9 NHT 3.22581
45 1AL8 FMN 3.34262
46 1AL8 DHP 3.34262
47 5LUB 3Y7 3.43511
48 1KBI PYR 3.49462
49 1KBI FMN 3.49462
50 2RDT FMN 3.49462
51 2RDT 2RD 3.49462
52 4MZU TDR 3.52564
53 1RZM E4P 3.5503
54 1RZM PEP 3.5503
55 1ADO 13P 3.58127
56 2FLI DX5 3.63636
57 3TAO PGH 3.74532
58 4XP7 FNR 3.75723
59 3OIX FMN 3.76812
60 2NLI LAC 3.80435
61 2NLI FMN 3.80435
62 3B0P FMN 4
63 4ORM FMN 4.03226
64 4ORM ORO 4.03226
65 4ORM 2V6 4.03226
66 1TV5 FMN 4.03226
67 1E5Q SHR 4.03226
68 6FA4 D1W 4.04624
69 3QH2 3NM 4.0724
70 2Q8Z NUP 4.09357
71 4JEJ 1GP 4.09836
72 4DDY DN6 4.18251
73 5YRI GLC GLC 4.22535
74 5YRF GLC GLC 4.22535
75 5YRJ BGC GLC 4.22535
76 5YRG BGC GLC 4.22535
77 3FYP PEP 4.28571
78 1KBJ FMN 4.30108
79 3MJY IJZ 4.33526
80 3MJY FMN 4.33526
81 5TCI MLI 4.34783
82 4IXH IMP 4.43213
83 6B74 BEN 4.52675
84 5GVH FMN 4.77707
85 3OVR 5SP 4.82456
86 4Z87 5GP 4.83871
87 2YPI PGA 4.8583
88 6BVE PGA 4.89796
89 2NU5 NAG 4.91803
90 2NUO BGC 4.91803
91 2GUD MAN 4.91803
92 2GUC MAN 4.91803
93 2HYQ MAN MAN 4.91803
94 2HYR BGC GLC 4.91803
95 2JE7 XMM 5.02092
96 1F76 FMN 5.05952
97 3GLC R5P 5.08475
98 3BW2 FMN 5.10753
99 2Z6I FMN 5.12048
100 2F6U CIT 5.12821
101 1EP2 FMN 5.14469
102 1EP2 ORO 5.14469
103 5AEW BNL 5.31915
104 4N02 FNR 5.32213
105 2XSB GDL 5.37634
106 1TRD PGH 5.6
107 1UUO BRF 5.64516
108 1UUO FMN 5.64516
109 1UUO ORO 5.64516
110 4IGH 1EA 5.64516
111 4IGH FMN 5.64516
112 4IGH ORO 5.64516
113 1SW0 PGA 5.64516
114 4UTW RFW 5.67686
115 4UTU LRY 5.67686
116 2Y88 2ER 5.7377
117 4BI7 PGA 5.83658
118 4EWN 0VR 5.92885
119 4WZH FMN 6.05187
120 2GJN FMN 6.09756
121 2GJN NIS 6.09756
122 1X1Z BMP 6.34921
123 3VY6 BGC BGC 6.38298
124 1VHZ APR 6.56566
125 5XFV FMN 6.58683
126 5NGZ 2BG 6.59898
127 1ME8 RVP 6.72043
128 1PVN MZP 6.72043
129 1OVD ORO 6.75241
130 1OVD FMN 6.75241
131 1C3M MAN MAN 6.80272
132 1LOR BMP 7.01754
133 1FDJ 13P 7.16253
134 6A46 DCM 7.42188
135 2HK1 FUD 7.44337
136 5A5W GUO 7.50988
137 3TFC PEP 7.52688
138 1VHN FMN 7.54717
139 5J5R IMP 8.06452
140 5J5R 6G1 8.06452
141 1M3U KPL 8.71212
142 4NAE 1GP 8.81057
143 4I9A NCN 9.02778
144 4CW5 FMN 9.13978
145 1PVC ILE SER GLU VAL 9.22509
146 3AXK NDP 10.4839
147 1JZN BGC GAL 11.1111
148 4UYG 73B 11.465
149 5CSS G3P 11.5044
150 1QDS PGA 12.3506
151 2Z6J FMN 12.6506
152 2QQC AG2 13.2075
153 1N13 AG2 13.4615
154 1DQX BMP 14.9813
155 1Q6O LG6 16.2037
156 3EXS 5RP 16.2896
157 3VKC FPQ 16.7832
158 1DJN FMN 33.871
159 2H8Z 8CM 41.2256
160 2H8Z FMN 41.2256
161 1PS9 FMN 42.2043
162 5OCS FMN 42.3181
163 1Z42 FMN 43.4911
164 1Z44 FMN 43.4911
165 1Z48 FMN 43.4911
166 1Z41 FMN 43.4911
167 3HF3 FMN 44.6991
168 3KRU FMN 47.8134
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