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Receptor
PDB id Resolution Class Description Source Keywords
2GOU 1.4 Å EC: 1.-.-.- STRUCTURE OF WILD TYPE, OXIDIZED SYE1, AN OYE HOMOLOGUE FROM ONEIDENSIS SHEWANELLA ONEIDENSIS OLD YEALLOW ENZYME FLAVOENZYME FMN OXIDOREDUCTASE
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGES IN THE CAPPIN SUBDOMAIN OF A BACTERIAL OLD YELLOW ENZYME HOMOLOGU CONSERVED SEQUENCE FINGERPRINTS PROVIDE NEW INSIGHT 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 ONEIDENSIS SHEWANELLA ONEIDENSIS OLD YEALLOW ENZYME FLAVOENZYME FMN OXIDOREDUCTASE
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGES IN THE CAPPIN SUBDOMAIN OF A BACTERIAL OLD YELLOW ENZYME HOMOLOGU CONSERVED SEQUENCE FINGERPRINTS PROVIDE NEW INSIGHT 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 318 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 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....
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 : 2GOU; Ligand: FMN; Similar sites found with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 2gou.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1WLJ U5P None
2 4CQK PIO None
3 2BOS GLA GAL GLC None
4 2BOS GLA GAL None
5 2QCD U5P 1.15385
6 3OIX FMN 1.44928
7 4L9Z OXL 1.47493
8 2HBL AMP 1.64384
9 3PD6 PMP 1.64384
10 4IGH ORO 1.88172
11 4IGH FMN 1.88172
12 4IGH 1EA 1.88172
13 1TV5 FMN 1.91781
14 4ORM 2V6 1.91781
15 4ORM FMN 1.91781
16 4ORM ORO 1.91781
17 1UA4 BGC 1.91781
18 1UA4 GLC 1.91781
19 4N02 FNR 1.96078
20 1F76 FMN 2.08333
21 2Z6J FMN 2.10843
22 5LV1 78T 2.14286
23 3BW2 FMN 2.19178
24 3CV2 OXL 2.19178
25 5CX6 CDP 2.19178
26 4K10 NI9 2.20994
27 1AL8 FMN 2.22841
28 1AL8 DHP 2.22841
29 5GVH FMN 2.2293
30 3B0P FMN 2.28571
31 3NZ1 3NY 2.29885
32 3MJY IJZ 2.31214
33 3MJY FMN 2.31214
34 1RZM E4P 2.36686
35 4CNO 9PY 2.38095
36 5EYW PGA 2.40964
37 3B6O TMP 2.42915
38 2RDT FMN 2.46575
39 2RDT 2RD 2.46575
40 2GEK GDP 2.46575
41 1O68 KIV 2.54545
42 1HSR BHO 2.61628
43 3EXS 5RP 2.71493
44 2FLI DX5 2.72727
45 4Q4K FMN 2.80112
46 4JEJ 1GP 2.86885
47 5KIQ SIA GAL NAG FUC 3.04569
48 2GJN NIS 3.04878
49 2GJN FMN 3.04878
50 6BMN PAP 3.05085
51 3W6X HZP 3.05677
52 3UWV 2PG 3.06513
53 4J51 N75 3.06748
54 5CSS G3P 3.09735
55 1TB3 FMN 3.125
56 2P3V SRT 3.125
57 5N0L ILE 3.14465
58 3QH2 3NM 3.16742
59 1OVD ORO 3.21543
60 1OVD FMN 3.21543
61 5EY0 ILE 3.28467
62 4TVD BGC 3.28767
63 2Z6I FMN 3.28767
64 5O0J GLC 3.28767
65 1TIQ COA 3.33333
66 4UTU LRY 3.49345
67 4UTW RFW 3.49345
68 2QLU ADE 3.50318
69 5YRI GLC GLC 3.52113
70 5YRJ BGC GLC 3.52113
71 5YRF GLC GLC 3.52113
72 5YRG BGC GLC 3.52113
73 5YRL GLC GLC 3.52113
74 3C3N FMN 3.52564
75 6BKA FMN 3.56164
76 1W55 GPP 3.56164
77 4YMZ 13P 3.58566
78 1QDS PGA 3.58566
79 2YPI PGA 3.64372
80 3LRE ADP 3.66197
81 1HGX 5GP 3.82514
82 2Z9V PXM 3.83562
83 3R4S SLB 3.83562
84 2BTM PGA 3.96825
85 4A91 GLU 4.02685
86 4K79 GAL A2G 4.09091
87 5AHN IMP 4.10959
88 3VSV XYS 4.10959
89 1MID LAP 4.3956
90 1FDJ 13P 4.40771
91 3VKC FPQ 4.54545
92 1P4C FMN 4.93151
93 6BFG FMN 4.93151
94 3QX9 ATP 5.07246
95 1Q6O LG6 5.09259
96 4FAI PBD 5.15152
97 3JQ7 DX2 5.20833
98 3BMO AX4 5.20833
99 3BMQ AX5 5.20833
100 3TAO PGH 5.24345
101 5T96 79J 5.26316
102 2ZRU FMN 5.47945
103 2FPU HSO 5.68182
104 3VOZ 04A 5.71429
105 1OFD FMN 5.75342
106 1OFD AKG 5.75342
107 1OX5 1PR 5.75342
108 4WZH FMN 5.76369
109 3W9Z FMN 5.90062
110 4I9A NCN 5.90278
111 4P86 5GP 6.01093
112 3GD8 GOL 6.27803
113 5XFV FMN 6.28743
114 3MKK GLC BGC 6.30137
115 1SW0 PGA 6.45161
116 1KBI PYR 6.57534
117 1KBI FMN 6.57534
118 1KBJ FMN 6.57534
119 5TCI MLI 6.57534
120 1OYF MHN 6.61157
121 1GTE FMN 6.84932
122 1GTE IUR 6.84932
123 6DVH FMN 7.12329
124 2HYR BGC GLC 7.37705
125 2GUC MAN 7.37705
126 2GUD BMA 7.37705
127 2GUD MAN 7.37705
128 2NU5 NAG 7.37705
129 2HYQ MAN MAN 7.37705
130 6EOM ALA LYS 7.39726
131 4URS C2E 7.44681
132 2IDO TMP 7.52688
133 5NBW 8SK 7.65766
134 1LYX PGA 7.66129
135 2R2N KYN 7.94521
136 5H9O GLC 7.95455
137 1M3U KPL 8.33333
138 3E3U NVC 8.62944
139 2OFW ADX 8.65385
140 1UJP CIT 8.85609
141 3UEC ALA ARG TPO LYS 8.90411
142 1D8C GLV 9.0411
143 1TRD PGH 9.2
144 2NLI FMN 9.31507
145 2NLI LAC 9.31507
146 1UUO ORO 9.31507
147 1UUO FMN 9.31507
148 1UUO BRF 9.31507
149 6D5V FVY 9.58084
150 5VIT MLI 9.7561
151 4BI7 PGA 10.1167
152 1FUT 2GP 10.3774
153 5W3Y ACO 11.3636
154 4XP7 FNR 11.5607
155 4LZB URA 11.7647
156 2F6U CIT 11.9658
157 4NAE 1GP 12.8889
158 1EP2 ORO 13.7931
159 1EP2 FMN 13.7931
160 6BVE PGA 13.8776
161 5IUC SIA GAL A2G 14.1732
162 4F9U PBD 14.4231
163 2QQC AG2 20.7547
164 1VKF CIT 21.2766
165 1DQX BMP 22.4719
166 5OCS FMN 30.6849
167 2H8Z 8CM 43.454
168 2H8Z FMN 43.454
169 1DJN FMN 44.9315
170 3KRU FMN 45.7726
171 1PS9 FMN 46.8493
172 3HF3 FMN 47.2779
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