Receptor
PDB id Resolution Class Description Source Keywords
2UX9 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE T. THERMOPHILUS DODECIN R65A MUTANT THERMUS THERMOPHILUS FLAVOPROTEIN
Ref.: THE DODECIN FROM THERMUS THERMOPHILUS, A BIFUNCTIONAL COFACTOR STORAGE PROTEIN. J.BIOL.CHEM. V. 282 33142 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:1070;
B:1071;
C:1074;
D:1071;
E:1071;
F:1071;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
FMN A:1069;
B:1070;
C:1073;
D:1070;
E:1069;
E:1070;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
NA A:1068;
C:1071;
C:1072;
E:1072;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
PO4 B:1069;
C:1070;
F:1070;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UX9 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE T. THERMOPHILUS DODECIN R65A MUTANT THERMUS THERMOPHILUS FLAVOPROTEIN
Ref.: THE DODECIN FROM THERMUS THERMOPHILUS, A BIFUNCTIONAL COFACTOR STORAGE PROTEIN. J.BIOL.CHEM. V. 282 33142 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2UX9 - 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 1068 families.
1 2YJ0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2UX9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2CC7 Kd = 9.88 nM LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 2CCB Kd = 35.76 nM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 2CCC Kd = 17.57 nM LFN C13 H12 N4 O2 Cc1cc2c(cc....
4 2VX9 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
5 2CIE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1MOG - RBF C17 H20 N4 O6 Cc1cc2c(cc....
7 2VKG - CF4 C17 H19 N5 O4 Cc1cc2c(cc....
8 2CJC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2CC6 Kd = 9.88 nM LUM C12 H10 N4 O2 Cc1cc2c(cc....
10 2CC8 Kd = 35.76 nM RBF C17 H20 N4 O6 Cc1cc2c(cc....
11 2VKF - CF2 C25 H26 N10 O7 Cc1cc2c(cc....
12 2YJ0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 4B2H - C3F C16 H17 N5 O4 Cc1cc2c(cc....
15 4B2J - RBF C17 H20 N4 O6 Cc1cc2c(cc....
16 4B2M - RBF C17 H20 N4 O6 Cc1cc2c(cc....
17 4B2K - RBF C17 H20 N4 O6 Cc1cc2c(cc....
18 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 2UX9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Ligand no: 2; 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 : 2UX9; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2ux9.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2UX9; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2ux9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2UX9; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2ux9.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2UX9; Ligand: COA; Similar sites found: 38
This union binding pocket(no: 4) in the query (biounit: 2ux9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S9K CIT 0.001516 0.49508 None
2 1BTN I3P 0.01053 0.45425 None
3 2Q8H TF4 0.005458 0.44226 None
4 3F81 STT 0.006408 0.43879 None
5 2WGC SIA GAL BGC 0.01509 0.43637 None
6 2XDQ MGX 0.01519 0.4201 None
7 3GWT 066 0.002587 0.41528 None
8 3BY8 MLT 0.01088 0.4139 None
9 2DKH FAD 0.003925 0.41112 None
10 2DKH 3HB 0.006285 0.41005 None
11 1XX4 BAM 0.02547 0.40886 None
12 1Q0H FOM 0.01014 0.40756 None
13 1B8U OAA 0.00597 0.40311 None
14 2R14 TXD 0.00667 0.40009 None
15 1VDC FAD 0.0002786 0.47051 4.34783
16 1Z44 NPO 0.004545 0.46488 4.34783
17 1O9U ADZ 0.01354 0.4226 4.34783
18 4FWE FAD 0.009902 0.40622 4.34783
19 2C7G FAD 0.004634 0.42821 5.7971
20 4F8L GAL 0.009523 0.44732 7.24638
21 3P3N AKG 0.002581 0.43568 7.24638
22 1SS4 GSH 0.005506 0.46855 8.69565
23 2IMP NAI 0.0152 0.4188 8.69565
24 3ZPG 5GP 0.01972 0.41443 10.1449
25 2G86 UMP 0.01512 0.40317 10.1449
26 1C1L GAL BGC 0.02063 0.4011 10.1449
27 1I0Z OXM 0.01017 0.4288 11.5942
28 2V5E SCR 0.01605 0.4264 11.5942
29 1H82 FAD 0.001997 0.44363 14.4928
30 1H82 GZZ 0.002271 0.44363 14.4928
31 2YVF FAD 0.02091 0.40452 15.942
32 4RJK PYR 0.004873 0.46323 17.3913
33 2AE2 NAP 0.01212 0.40008 17.3913
34 2AE2 PTO 0.01212 0.40008 17.3913
35 1FL2 FAD 0.00201 0.43004 18.8406
36 2RGH FAD 0.002028 0.42989 20.2899
37 1G8S MET 0.01115 0.40761 20.2899
38 3QV9 QV7 0.01247 0.40019 34.7826
Pocket No.: 5; Query (leader) PDB : 2UX9; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2ux9.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2UX9; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2ux9.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2UX9; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2ux9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2UX9; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2ux9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2UX9; Ligand: FMN; Similar sites found: 40
This union binding pocket(no: 9) in the query (biounit: 2ux9.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.002643 0.51117 None
2 1XX4 BAM 0.007282 0.4617 None
3 1ULE GLA GAL NAG 0.005606 0.46013 None
4 4M5P MLA 0.0135 0.45501 None
5 2WGC SIA GAL BGC 0.0325 0.44126 None
6 4M5P 23W 0.01329 0.44082 None
7 3QDT A2G GAL 0.01583 0.43691 None
8 1Y9Q MED 0.0103 0.43425 None
9 2QLU ADE 0.03087 0.42781 None
10 1F1V DHY 0.0071 0.42626 None
11 4JWX 1N4 0.01254 0.42001 None
12 3F81 STT 0.04779 0.41767 None
13 2JBH 5GP 0.001803 0.45216 2.89855
14 4COQ SAN 0.02172 0.41866 2.89855
15 2Q37 3AL 0.01722 0.41847 2.89855
16 1O9U ADZ 0.02812 0.43017 4.34783
17 2OMN IPH 0.02031 0.41416 4.34783
18 4CCO OGA 0.02563 0.40599 4.34783
19 4F8L GAL 0.001543 0.51863 7.24638
20 1SS4 CIT 0.0001485 0.62586 8.69565
21 1SS4 GSH 0.01829 0.46369 8.69565
22 1KTC NGA 0.00928 0.4259 8.69565
23 1MZV AMP 0.0149 0.40806 8.69565
24 3LTW HLZ 0.03776 0.40703 8.69565
25 1C1L GAL BGC 0.005235 0.45469 10.1449
26 3ZPG 5GP 0.04229 0.42057 10.1449
27 2V5E SCR 0.02895 0.4364 11.5942
28 2F2U M77 0.01945 0.40313 13.0435
29 3SHR CMP 0.00556 0.4262 14.4928
30 1QO0 BMD 0.02944 0.41228 14.4928
31 1RZM PEP 0.02008 0.41078 14.4928
32 4KCT FDP 0.01094 0.40969 14.4928
33 4RJK PYR 0.03108 0.44241 17.3913
34 1TFZ 869 0.003236 0.41156 17.3913
35 1U5R ATP 0.003267 0.42271 18.8406
36 1V6A TRE 0.003412 0.45109 23.1884
37 1O68 KIV 0.03562 0.41396 23.1884
38 3NOJ PYR 0.02121 0.41194 27.5362
39 1OFL NGK GCD 0.04672 0.40389 27.5362
40 3QV9 QV7 0.01714 0.41856 34.7826
Pocket No.: 10; Query (leader) PDB : 2UX9; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2ux9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2UX9; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2ux9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2UX9; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2ux9.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback