Receptor
PDB id Resolution Class Description Source Keywords
2GOU 1.4 Å EC: 1.-.-.- STRUCTURE OF WILD TYPE, OXIDIZED SYE1, AN OYE HOMOLOGUE FROM S. ONEIDENSIS SHEWANELLA ONEIDENSIS OLD YEALLOW ENZYME FLAVOENZYME FMN OXIDOREDUCTASE
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGES IN THE CAPPING SUBDOMAIN OF A BACTERIAL OLD YELLOW ENZYME HOMOLOGUE AND CONSERVED SEQUENCE FINGERPRINTS PROVIDE NEW INSIGHTS INTO SUBSTRATE BINDING. J.BIOL.CHEM. V. 281 28152 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOG A:1296;
Invalid;
none;
submit data
292.369 C14 H28 O6 CCCCC...
FMN A:4401;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
PE4 A:4124;
Invalid;
none;
submit data
354.436 C16 H34 O8 CCOCC...
SO4 A:4849;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TRS A:5080;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GOU 1.4 Å EC: 1.-.-.- STRUCTURE OF WILD TYPE, OXIDIZED SYE1, AN OYE HOMOLOGUE FROM S. ONEIDENSIS SHEWANELLA ONEIDENSIS OLD YEALLOW ENZYME FLAVOENZYME FMN OXIDOREDUCTASE
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGES IN THE CAPPING SUBDOMAIN OF A BACTERIAL OLD YELLOW ENZYME HOMOLOGUE AND CONSERVED SEQUENCE FINGERPRINTS PROVIDE NEW INSIGHTS INTO SUBSTRATE BINDING. J.BIOL.CHEM. V. 281 28152 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
2 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
2 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2GQA - 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 : 2GOU; Ligand: FMN; Similar sites found: 105
This union binding pocket(no: 1) in the query (biounit: 2gou.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.01569 0.40352 None
2 2BOS GLA GAL 0.01636 0.40052 None
3 2HBL AMP 0.01719 0.41847 1.64384
4 3PD6 PMP 0.03277 0.40424 1.64384
5 4IGH 1EA 0.002961 0.42443 1.88172
6 4IGH FMN 0.002961 0.42443 1.88172
7 4IGH ORO 0.002961 0.42443 1.88172
8 1TV5 FMN 0.001204 0.42987 1.91781
9 4ORM 2V6 0.003522 0.42075 1.91781
10 4ORM ORO 0.003522 0.42075 1.91781
11 4ORM FMN 0.003522 0.42075 1.91781
12 1UA4 GLC 0.02218 0.41693 1.91781
13 4N02 FNR 0.0000319 0.43956 1.96078
14 1F76 FMN 0.0007106 0.44233 2.08333
15 2Z6J FMN 0.0007483 0.43199 2.10843
16 3BW2 FMN 0.0002558 0.44685 2.19178
17 3CV2 OXL 0.02697 0.41281 2.19178
18 1AL8 FMN 0.000002319 0.55447 2.22841
19 1AL8 DHP 0.00001807 0.49076 2.22841
20 3B0P FMN 0.00000009498 0.65842 2.28571
21 3MJY FMN 0.0002292 0.44245 2.31214
22 3MJY IJZ 0.0002292 0.43638 2.31214
23 1RZM E4P 0.01126 0.43271 2.36686
24 4CNO 9PY 0.03934 0.40852 2.38095
25 5EYW PGA 0.04117 0.40268 2.40964
26 3B6O TMP 0.02572 0.41765 2.42915
27 2RDT FMN 0.000003934 0.53448 2.46575
28 2RDT 2RD 0.000009633 0.49719 2.46575
29 1O68 KIV 0.01829 0.42566 2.54545
30 1HSR BHO 0.02815 0.41454 2.61628
31 3EXS 5RP 0.002944 0.45789 2.71493
32 2FLI DX5 0.00982 0.40656 2.72727
33 4Q4K FMN 0.0004295 0.41284 2.80112
34 4JEJ 1GP 0.02876 0.40361 2.86885
35 2GJN FMN 0.000671 0.44335 3.04878
36 2GJN NIS 0.0009979 0.43009 3.04878
37 3W6X HZP 0.02133 0.43022 3.05677
38 1TB3 FMN 0.00000119 0.50954 3.125
39 3QH2 3NM 0.007095 0.4478 3.16742
40 1OVD FMN 0.0005801 0.42874 3.21543
41 1OVD ORO 0.0005801 0.41297 3.21543
42 2Z6I FMN 0.001404 0.44017 3.28767
43 1TIQ COA 0.02025 0.40777 3.33333
44 4UTU LRY 0.006784 0.43103 3.49345
45 2QLU ADE 0.03582 0.40448 3.50318
46 3C3N FMN 0.0008585 0.41085 3.52564
47 1W55 GPP 0.04418 0.40517 3.56164
48 4YMZ 13P 0.02017 0.4191 3.58566
49 1QDS PGA 0.01789 0.4178 3.58566
50 2YPI PGA 0.02205 0.41313 3.64372
51 3LRE ADP 0.03215 0.40533 3.66197
52 1HGX 5GP 0.03366 0.40734 3.82514
53 2Z9V PXM 0.04647 0.40364 3.83562
54 3R4S SLB 0.04666 0.40319 3.83562
55 2BTM PGA 0.023 0.4161 3.96825
56 4A91 GLU 0.007078 0.43894 4.02685
57 4K79 GAL A2G 0.04858 0.40258 4.09091
58 3VSV XYS 0.04865 0.40187 4.10959
59 3VKC FPQ 0.006624 0.4141 4.54545
60 1P4C FMN 0.0000959 0.44655 4.93151
61 3QX9 ATP 0.008219 0.44558 5.07246
62 2ZRU FMN 0.00001584 0.4662 5.47945
63 3VOZ 04A 0.01523 0.42943 5.71429
64 1OFD AKG 0.00002437 0.47489 5.75342
65 1OFD FMN 0.00002548 0.46417 5.75342
66 1OX5 1PR 0.001127 0.428 5.75342
67 4WZH FMN 0.0004773 0.40432 5.76369
68 3W9Z FMN 0.000002311 0.57859 5.90062
69 4I9A NCN 0.01074 0.41421 5.90278
70 1SW0 PGA 0.02211 0.40938 6.45161
71 1KBI PYR 0.0000005273 0.56464 6.57534
72 1KBJ FMN 0.0000003691 0.50726 6.57534
73 2B4G FMN 0.0002846 0.45501 6.62461
74 1GTE IUR 0.0005728 0.42004 6.84932
75 1GTE FMN 0.0005728 0.42004 6.84932
76 2IDO TMP 0.04555 0.40453 7.52688
77 5NBW 8SK 0.0332 0.40047 7.65766
78 2R2N KYN 0.0441 0.40872 7.94521
79 5H9O GLC 0.03726 0.40981 7.95455
80 1UJP CIT 0.01042 0.41483 8.85609
81 3UEC ALA ARG TPO LYS 0.03795 0.40975 8.90411
82 1D8C GLV 0.007553 0.45448 9.0411
83 1TRD PGH 0.02724 0.40481 9.2
84 2NLI FMN 0.000002314 0.55451 9.31507
85 2NLI LAC 0.01928 0.40983 9.31507
86 5VIT MLI 0.03105 0.40571 9.7561
87 4BI7 PGA 0.01882 0.42069 10.1167
88 1FUT 2GP 0.03653 0.41006 10.3774
89 4XP7 FNR 0.0000002148 0.47698 11.5607
90 4LZB URA 0.03742 0.40559 11.7647
91 2F6U CIT 0.01879 0.42502 11.9658
92 4NAE 1GP 0.0008298 0.50116 12.8889
93 1EP2 FMN 0.0002239 0.4557 13.7931
94 1EP2 ORO 0.0004828 0.4234 13.7931
95 4F9U PBD 0.02403 0.41924 14.4231
96 2QQC AG2 0.02846 0.41856 20.7547
97 1VKF CIT 0.007571 0.44982 21.2766
98 1DQX BMP 0.01166 0.40327 22.4719
99 5OCS FMN 0.000000002989 0.71055 30.6849
100 2H8Z FMN 0.0004037 0.45737 43.454
101 2H8Z 8CM 0.0004037 0.45737 43.454
102 1DJN FMN 0.0000001539 0.60432 44.9315
103 3KRU FMN 0.00000001566 0.58514 45.7726
104 1PS9 FMN 0.0000001592 0.49935 46.8493
105 3HF3 FMN 0.0000000006252 0.56944 47.2779
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