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: 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 : 2Q3R; Ligand: FMN; Similar sites found: 112
This union binding pocket(no: 1) in the query (biounit: 2q3r.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HP8 SUC 0.02614 0.40271 None
2 4Q4K FMN 0.000001158 0.57135 1.40056
3 1OX5 1PR 0.0007053 0.40102 1.6129
4 1TZJ A3B 0.02605 0.40296 1.77515
5 1P4C FMN 0.0000015 0.47171 1.88172
6 4AF0 IMP 0.001817 0.42733 1.88172
7 3II1 BGC 0.02016 0.40352 1.88172
8 4HKP 16B 0.002419 0.42199 1.92308
9 1TB3 FMN 0.0000002558 0.60892 1.98864
10 3H22 B53 0.01805 0.40119 2.0202
11 3MI2 PFU 0.01416 0.41562 2.15054
12 2FAH MLA 0.01587 0.41404 2.15054
13 4Z1D PEP 0.02204 0.40279 2.17391
14 1O68 KIV 0.0038 0.44424 2.18182
15 2QCD U5P 0.00565 0.40268 2.30769
16 1R6D NAD 0.02936 0.40427 2.37389
17 2ZRU FMN 0.0000007363 0.45749 2.44565
18 3W9Z FMN 0.0000001634 0.60209 2.48447
19 3C3N FMN 0.00001945 0.42073 2.5641
20 4QEK GLC 0.004362 0.41369 2.65781
21 1GTE IUR 0.000002512 0.44578 2.68817
22 1GTE FMN 0.000002512 0.44578 2.68817
23 2BLE 5GP 0.002057 0.43319 2.7248
24 2BTM PGA 0.006522 0.42732 2.77778
25 5EYW PGA 0.01059 0.41682 2.81124
26 4YMZ 13P 0.005336 0.43167 3.18725
27 1VKF CIT 0.0007774 0.48116 3.19149
28 1OFD AKG 0.0000005201 0.47472 3.22581
29 1OFD FMN 0.0000006266 0.46103 3.22581
30 1LYX PGA 0.002082 0.43727 3.22581
31 1AL8 FMN 0.0000003218 0.54858 3.34262
32 1AL8 DHP 0.000001107 0.47982 3.34262
33 5LUB 3Y7 0.01211 0.4207 3.43511
34 1KBI PYR 0.0000005311 0.51408 3.49462
35 2RDT FMN 0.000001161 0.51045 3.49462
36 2RDT 2RD 0.000001853 0.46793 3.49462
37 1RZM E4P 0.0254 0.40852 3.5503
38 1RZM PEP 0.02423 0.40295 3.5503
39 2FLI DX5 0.005066 0.40469 3.63636
40 4XP7 FNR 0.000000001742 0.68726 3.75723
41 3OIX FMN 0.00006994 0.48997 3.76812
42 2NLI FMN 0.0000006689 0.53581 3.80435
43 2NLI LAC 0.000001506 0.49206 3.80435
44 3B0P FMN 0.000000001403 0.71136 4
45 4ORM ORO 0.00001273 0.57165 4.03226
46 4ORM FMN 0.00001273 0.57165 4.03226
47 4ORM 2V6 0.00001273 0.57165 4.03226
48 1TV5 FMN 0.000004514 0.47902 4.03226
49 1E5Q SHR 0.01024 0.40911 4.03226
50 3QH2 3NM 0.001866 0.46002 4.0724
51 4JEJ 1GP 0.001206 0.45311 4.09836
52 1KBJ FMN 0.0000003136 0.53051 4.30108
53 3MJY FMN 0.00000425 0.45364 4.33526
54 3MJY IJZ 0.00000425 0.45364 4.33526
55 5TCI MLI 0.02044 0.40879 4.34783
56 2YPI PGA 0.003639 0.43503 4.8583
57 2NU5 NAG 0.01609 0.41902 4.91803
58 2NUO BGC 0.01607 0.41596 4.91803
59 2GUD MAN 0.01706 0.41541 4.91803
60 2GUC MAN 0.02008 0.40851 4.91803
61 2HYR BGC GLC 0.02245 0.40188 4.91803
62 2JE7 XMM 0.01703 0.41085 5.02092
63 1F76 FMN 0.000006879 0.48128 5.05952
64 3GLC R5P 0.01366 0.40315 5.08475
65 3BW2 FMN 0.000002051 0.4768 5.10753
66 2Z6I FMN 0.00000502 0.51166 5.12048
67 2F6U CIT 0.003849 0.44395 5.12821
68 1EP2 FMN 0.00000157 0.48988 5.14469
69 1EP2 ORO 0.000002429 0.44773 5.14469
70 4N02 FNR 0.000001949 0.55924 5.32213
71 2XSB GDL 0.01638 0.40734 5.37634
72 1TRD PGH 0.002814 0.4357 5.6
73 1SW0 PGA 0.004341 0.42678 5.64516
74 4UTU LRY 0.0023 0.43527 5.67686
75 4UTW RFW 0.002738 0.42752 5.67686
76 4BI7 PGA 0.006948 0.42595 5.83658
77 4EWN 0VR 0.004743 0.41674 5.92885
78 4WZH FMN 0.000005191 0.48802 6.05187
79 2GJN FMN 0.000002933 0.49711 6.09756
80 2GJN NIS 0.000004105 0.47895 6.09756
81 3VY6 BGC BGC 0.01214 0.42638 6.38298
82 1VHZ APR 0.0143 0.41757 6.56566
83 5NGZ 2BG 0.01456 0.42041 6.59898
84 1OVD FMN 0.000002691 0.43789 6.75241
85 1OVD ORO 0.000002691 0.43789 6.75241
86 1C3M MAN MAN 0.02278 0.41528 6.80272
87 2B4G FMN 0.000004203 0.48347 6.94006
88 3TFC PEP 0.01399 0.41525 7.52688
89 1VHN FMN 0.000004989 0.56578 7.54717
90 1M3U KPL 0.00365 0.43988 8.71212
91 4NAE 1GP 0.0006721 0.48804 8.81057
92 4I9A NCN 0.003176 0.42064 9.02778
93 4CW5 FMN 0.00001955 0.50077 9.13978
94 1JZN BGC GAL 0.0236 0.40882 11.1111
95 4UYG 73B 0.02103 0.40835 11.465
96 5CSS G3P 0.01546 0.40446 11.5044
97 1QDS PGA 0.002869 0.44004 12.3506
98 2Z6J FMN 0.000001916 0.47914 12.6506
99 1N13 AG2 0.02153 0.40915 13.4615
100 1DQX BMP 0.004088 0.40359 14.9813
101 1Q6O LG6 0.0009457 0.44837 16.2037
102 3EXS 5RP 0.0001913 0.49704 16.2896
103 3VKC FPQ 0.004666 0.40042 16.7832
104 1DJN FMN 0.0000006607 0.53845 33.871
105 1PS9 FMN 0.0000004745 0.58064 42.2043
106 5OCS FMN 0.0000000003344 0.71821 42.3181
107 1Z42 FMN 0.0000000003571 0.76172 43.4911
108 1Z44 FMN 0.0000000003013 0.75302 43.4911
109 1Z48 FMN 0.0000000001858 0.75097 43.4911
110 1Z41 FMN 0.0000000001926 0.75026 43.4911
111 3HF3 FMN 0.0000000006821 0.70225 44.6991
112 3KRU FMN 0.000000001513 0.54934 47.8134
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