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Receptor
PDB id Resolution Class Description Source Keywords
4ZS2 2.16 Å EC: 1.14.11.- STRUCTURAL COMPLEX OF FTO/FLUORESCEIN HOMO SAPIENS INHIBITOR FLUORESCEIN FLUORESCENT PROTEIN-INHIBITOR COMPLE
Ref.: FLUORESCEIN DERIVATIVES AS BIFUNCTIONAL MOLECULES F SIMULTANEOUS INHIBITING AND LABELING OF FTO PROTEIN J.AM.CHEM.SOC. V. 137 13736 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:601;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
MN A:603;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
FLU A:602;
Valid;
none;
ic50 = 3.23 uM
332.306 C20 H12 O5 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IE6 2.5 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF THE HUMAN FAT MASS AND OBESITY ASSOCIAT (FTO) IN COMPLEX WITH N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YC ARBONYL]GLYCINE (IOX3/UN9) HOMO SAPIENS DOUBLE-STRANDED BETA HELIX JELLY-ROLL MOTIF OXIDOREDUCTASEDIOXYGENASE NUCLEIC ACID DEMETHYLASE OXIDOREDUCTASE-OXIDOINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF THE FAT MASS AND ASSOCIATED PROTEIN (FTO) J.MED.CHEM. V. 56 3680 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4IE4 ic50 = 3.3 uM 8XQ C10 H7 N O3 c1cc2c(ccc....
2 4IE6 ic50 = 2.8 uM UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
3 4ZS2 ic50 = 3.23 uM FLU C20 H12 O5 c1ccc(c(c1....
4 4QKN - OGA C4 H5 N O5 C(C(=O)O)N....
5 4IE5 ic50 = 15 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 4IDZ ic50 = 44 uM OGA C4 H5 N O5 C(C(=O)O)N....
7 4ZS3 ic50 = 6.55 uM A4F C20 H13 N O5 c1cc(c(cc1....
8 3LFM - OGA C4 H5 N O5 C(C(=O)O)N....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4IE4 ic50 = 3.3 uM 8XQ C10 H7 N O3 c1cc2c(ccc....
2 4IE6 ic50 = 2.8 uM UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
3 4ZS2 ic50 = 3.23 uM FLU C20 H12 O5 c1ccc(c(c1....
4 4QKN - OGA C4 H5 N O5 C(C(=O)O)N....
5 4IE5 ic50 = 15 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 4IDZ ic50 = 44 uM OGA C4 H5 N O5 C(C(=O)O)N....
7 4ZS3 ic50 = 6.55 uM A4F C20 H13 N O5 c1cc(c(cc1....
8 3LFM - OGA C4 H5 N O5 C(C(=O)O)N....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4IE4 ic50 = 3.3 uM 8XQ C10 H7 N O3 c1cc2c(ccc....
2 4IE6 ic50 = 2.8 uM UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
3 4ZS2 ic50 = 3.23 uM FLU C20 H12 O5 c1ccc(c(c1....
4 4QKN - OGA C4 H5 N O5 C(C(=O)O)N....
5 4IE5 ic50 = 15 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 4IDZ ic50 = 44 uM OGA C4 H5 N O5 C(C(=O)O)N....
7 4ZS3 ic50 = 6.55 uM A4F C20 H13 N O5 c1cc(c(cc1....
8 3LFM - OGA C4 H5 N O5 C(C(=O)O)N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Ligand no: 2; Ligand: FLU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLU 1 1
2 A4F 0.693333 0.820513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IE6; Ligand: UN9; Similar sites found with APoc: 261
This union binding pocket(no: 1) in the query (biounit: 4ie6.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7A PHE None
2 4MLO PAM 1.21212
3 3E7S AT2 1.39211
4 4WW8 VD9 1.52091
5 6FXR AKG 1.53203
6 6FXR UDP 1.53203
7 1VRP IOM 1.5748
8 5V1B 8UY 1.66667
9 2WBP ZZU 1.67598
10 2WBP SIN 1.67598
11 4CCO OGA 1.71306
12 3KV4 OGA 1.78971
13 3KLL MAL 1.81818
14 2YNE NHW 1.82292
15 2YNE YNE 1.82292
16 3PN1 IVH 1.88679
17 2Z48 NGA 2.0202
18 6FOF LAT 2.04082
19 3RGA LSB 2.12014
20 4GK9 MAN BMA MAN MAN MAN 2.15054
21 4MJ0 BGC SIA SIA GAL 2.18182
22 4MJ0 SIA SIA 2.18182
23 2OVW CBI 2.18978
24 5X7Q GLC GLC GLC GLC GLC 2.22222
25 2FCU AKG 2.23642
26 1LFO OLA 2.34375
27 4CCK OGA 2.35546
28 4Y3O OGA 2.36052
29 4ARU TLA 2.42131
30 3N9P OGA 2.42424
31 3N9Q OGA 2.42424
32 3PUR 2HG 2.42424
33 3N9O OGA 2.42424
34 1UPR 4IP 2.43902
35 4R9F BMA BMA 2.46085
36 4N14 WR7 2.54777
37 2RFY CBI 2.55814
38 3W21 AKG 2.5641
39 1UNB AKG 2.57235
40 1UNB PN1 2.57235
41 1MJT ITU 2.59366
42 4YLZ LAT NAG GAL 2.61438
43 5ZCT ANP 2.61438
44 3KV5 OGA 2.66393
45 5UQD AKG 2.71493
46 5T48 MGP 2.71739
47 1DZT ATY 2.73224
48 4IGQ OGA 2.77778
49 4IGQ THR M3L GLN 2.77778
50 4CCN OGA 2.78373
51 2XK9 XK9 2.79503
52 1YFS ALA 2.7957
53 3FW3 ETS 2.82828
54 1Y7P RIP 2.82828
55 3JU6 ANP 2.82828
56 4COQ SAN 2.83401
57 5IQT 6CU 2.85714
58 5IQT AKG 2.85714
59 4HSJ 6PC 2.87356
60 6GN6 MAL 2.90828
61 6EOZ AKG 2.92208
62 6EOZ 58K 2.92208
63 3FXU TSU 2.95082
64 3I4X DST 3.01075
65 3FSY SCA 3.01205
66 1GP6 QUE 3.08989
67 1GP6 DH2 3.08989
68 1GP6 SIN 3.08989
69 5GLT BGC GAL NAG GAL 3.16901
70 2I74 MAN MAN MAN MAN 3.1746
71 4D4U FUC NDG GAL FUC 3.1746
72 4D52 GXL 3.1746
73 5EPA AKG 3.22581
74 3QP8 HL0 3.26087
75 3H7J PPY 3.29218
76 3H9A PPY 3.29218
77 3HAV ATP 3.34448
78 2NZ2 CIR 3.38983
79 1DRY AAG 3.39506
80 1DRY AKG 3.39506
81 1NX4 AKG 3.43434
82 1QH9 LAC 3.44828
83 5NEA 8V8 3.46154
84 5JSP DQY 3.48259
85 3WW2 SF6 3.51562
86 3WW2 LPK 3.51562
87 4MZU TYD 3.52564
88 2CBT TH2 3.57143
89 6D61 4AA 3.58974
90 4BG1 OGA 3.61757
91 4BG1 IVL 3.61757
92 1ODM ASV 3.62538
93 3PQB VGP 3.63636
94 2OG7 SIN 3.64146
95 3EW2 BTN 3.7037
96 5C3R HMU 3.79009
97 5C3R AKG 3.79009
98 1P0Z FLC 3.81679
99 2HKA C3S 3.84615
100 5F3I 5UJ 3.88889
101 5XEG AKG 3.8961
102 5MBC FMN 3.96601
103 5L9V OGA 3.96825
104 1DMY AZM 4.03226
105 5HV0 AKG 4.14747
106 4P8K FAD 4.16667
107 2VL1 GLY GLY 4.21941
108 5IVE 6E8 4.24242
109 5TZO 7V7 4.25532
110 5LUN OGA 4.26136
111 5LUN ARG 4.26136
112 3I8T LBT 4.26829
113 1YKD CMP 4.27136
114 5FLJ QUE 4.30108
115 4X5S AZM 4.31034
116 3M3E GAL A2G NPO 4.34783
117 1WW5 SGA BGC 4.375
118 6H36 FKE 4.37956
119 3UG4 AHR 4.44444
120 1NKI PPF 4.44444
121 5VNF VAL THR SER VAL VAL 4.4586
122 5I8T LAC 4.46927
123 5T7I LAT NAG GAL 4.51613
124 4JZR 4JR 4.62963
125 5YJS SAL 4.64646
126 5CJF 520 4.6595
127 1ULE GLA GAL NAG 4.66667
128 4ZU4 4TG 4.72973
129 5NW7 9C2 4.83517
130 2RDQ AKG 4.84848
131 4ZU5 THM 4.86111
132 5O9W AKG 4.90463
133 1LRH NLA 4.90798
134 5E2N V14 4.94297
135 2PNC CLU 5.05051
136 5DNL 5DL 5.11364
137 4XCB AKG 5.36398
138 4XCB HY0 5.36398
139 4WUP 3UF 5.38462
140 5JWP AKG 5.39773
141 2Y0I AKG 5.39773
142 2XUM OGA 5.44413
143 3P3N AKG 5.44413
144 4B7E OGA 5.44413
145 2WA4 069 5.44413
146 5LVP ATP 5.46624
147 2RJH DCS 5.5409
148 1NYW DAU 5.58376
149 1X0P FAD 5.59441
150 4KYS VIB 5.62061
151 1YQC GLV 5.65657
152 5F7U GLC GLC GLC 5.65657
153 4WQQ MAN 5.67376
154 6AC9 ANP 5.67568
155 1GQG DCD 5.71429
156 4B9K TG0 5.76923
157 4QM9 CYS 5.78035
158 1J3R 6PG 5.78947
159 3QUZ QUV 5.80913
160 4EAX S12 5.83333
161 2A1X AKG 5.84416
162 2GC0 PAN 5.85106
163 1M6P M6P 5.92105
164 6GNO XDI 5.92593
165 6HDT BTN 6.01504
166 4EIL CB3 6.06061
167 4NPT 017 6.06061
168 2QL9 CIT 6.18557
169 6F4T OGA 6.27451
170 4L4J NAG NAG BMA MAN NAG 6.33484
171 4GN8 ASO 6.35452
172 4ZSI 4R1 6.43275
173 4ZSI GLP 6.43275
174 5NLD LBT 6.47482
175 4JH6 FCN 6.52174
176 5TPV TYD 6.53595
177 1ZZ7 S0H 6.56566
178 3SCH TB6 6.56566
179 3K4Z CBI 6.57439
180 3NNF AKG 6.68605
181 2JIG PD2 6.69643
182 2R0H CTO 6.70732
183 1OS7 TAU 6.71378
184 1OS7 AKG 6.71378
185 4Z28 BTN 6.71642
186 3ZJX BOG 6.92042
187 4RW3 IPD 6.95364
188 4URG C2E 7.18563
189 5AIG VPR 7.2
190 3WUC GLC GAL 7.29927
191 3PUA OGA 7.39796
192 4IAW LIZ 7.44681
193 1A78 TDG 7.46269
194 3SAO NKN 7.5
195 3SAO DBH 7.5
196 4OJ8 AKG 7.50853
197 4OJ8 2TQ 7.50853
198 4WVW SLT 7.63889
199 5YBN AKG 7.64331
200 4YGF AZM 7.69231
201 3MPB FRU 7.72358
202 5NCJ SIN 7.83582
203 5NCJ HL5 7.83582
204 1OIK AKG 7.97342
205 1OIJ AKG 7.97342
206 1OIK C26 7.97342
207 5C79 PBU 8
208 2FTB OLA 8
209 1TW4 CHD 8
210 5EO8 TFU 8.03859
211 3Q8G PEE 8.125
212 3ZXE PGZ 8.27068
213 5KK4 44E 8.33333
214 5NC1 NAG 8.43882
215 4G7A AZM 8.46774
216 5I0U DCY 8.5
217 4CQK PIO 8.51064
218 3ZDS HMQ 8.54503
219 1GT4 UNA 8.80503
220 1U4L H1S 8.82353
221 1N5S ADL 8.92857
222 1I7M PUT 8.98876
223 5FYR INS 9.0604
224 5C5T AKG 9.21053
225 6FE1 V14 9.33852
226 3WUD GLC GAL 9.55882
227 1H2M OGA 9.61539
228 2OVD DAO 9.89011
229 3BXO UPP 10.0418
230 2BKK ADP 10.0592
231 2Z77 HE7 10.0719
232 1DZK PRZ 10.1911
233 3LQV ADE 10.2564
234 4RYV ZEA 10.3226
235 5DG2 GAL GLC 10.3704
236 2P7Q GG6 10.5263
237 2BYC FMN 10.9489
238 4XAC AKG 11.5079
239 1ZX5 LFR 11.6667
240 4RLT FSE 12.0253
241 1H2K OGA 12.1951
242 4U0W 16G 12.6016
243 3OYW TDG 12.6866
244 1W6P NDG GAL 12.6866
245 4M26 AKG 12.9121
246 4M26 SIN 12.9121
247 4M26 ZZU 12.9121
248 3WBZ ATP 12.9151
249 5H9Q TD2 13.5484
250 5TFZ 7BC 14
251 5KEW 6SB 14.8936
252 5EZU MYR 15.7303
253 4YRD 3IT 15.8774
254 3ZO7 K6H 18.0851
255 5FPX GLY SER SER HIS HIS HIS HIS HIS 18.5841
256 5TVM PUT 18.8235
257 3WG3 A2G GAL NAG FUC 19.6629
258 4QXB OGA 20.5882
259 5L9B AKG 26.3158
260 4UYG 73B 27.3885
261 4J25 OGA 29.2576
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