Receptor
PDB id Resolution Class Description Source Keywords
5IKT 2.45 Å EC: 1.14.99.1 THE STRUCTURE OF TOLFENAMIC ACID BOUND TO HUMAN CYCLOOXYGENA HOMO SAPIENS COX TOLFENAMIC OXIDOREDUCTASE
Ref.: SUBSTRATE-SELECTIVE INHIBITION OF CYCLOOXYGEANSE-2 FENAMIC ACID DERIVATIVES IS DEPENDENT ON PEROXIDE T J.BIOL.CHEM. V. 291 15069 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG B:603;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
PO4 A:610;
B:611;
B:609;
A:609;
A:608;
B:610;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
COH B:602;
A:602;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
619.575 C34 H32 Co N4 O4 Cc1c2...
TLF B:601;
A:601;
 Valid;
Valid;
 none;
none;
 submit data
261.704 C14 H12 Cl N O2 Cc1c(...
NAG NAG MAN E:1;
C:1;
 Invalid;
Invalid;
 none;
none;
 submit data
n/a n/a
NAG NAG D:1;
F:1;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IKR 2.34 Å EC: 1.14.99.1 THE STRUCTURE OF MEFENAMIC ACID BOUND TO HUMAN CYCLOOXYGENAS HOMO SAPIENS COX MEFENAMIC OXIDOREDUCTASE
Ref.: SUBSTRATE-SELECTIVE INHIBITION OF CYCLOOXYGEANSE-2 FENAMIC ACID DERIVATIVES IS DEPENDENT ON PEROXIDE T J.BIOL.CHEM. V. 291 15069 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
2 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
3 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6OFY - BOG C14 H28 O6 CCCCCCCCO[....
2 3KRK - AKR C3 H4 O2 C=CC(=O)O
3 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
4 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
5 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
6 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
7 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
8 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
9 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
10 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
11 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
12 3HS5 - AKR C3 H4 O2 C=CC(=O)O
13 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
14 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
15 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
16 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
17 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
18 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
19 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
20 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
21 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
22 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
23 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
24 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
25 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
26 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
27 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
28 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
29 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
30 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
31 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
32 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6OFY - BOG C14 H28 O6 CCCCCCCCO[....
2 3KRK - AKR C3 H4 O2 C=CC(=O)O
3 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
4 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
5 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
6 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
7 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
8 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
9 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
10 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
11 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
12 3HS5 - AKR C3 H4 O2 C=CC(=O)O
13 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
14 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
15 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
16 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
17 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
18 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
19 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
20 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
21 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
22 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
23 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
24 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
25 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
26 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
27 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
28 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
29 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
30 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
31 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
32 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TLF; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 TLF 1 1
2 ID8 0.622642 0.833333
3 17C 0.6 0.727273
4 644 0.538462 0.685714
5 6J3 0.516129 0.783784
6 EH6 0.516129 0.903226
7 683 0.5 0.757576
8 CJZ 0.5 0.823529
9 JMS 0.491803 0.966667
10 OFL 0.465517 0.764706
11 P2C 0.460317 0.717949
12 EHO 0.454545 0.827586
13 EHR 0.435484 0.8
14 EHU 0.434783 0.878788
15 8S3 0.410959 0.630435
16 ZZ8 0.407407 0.676471
17 EHC 0.405063 0.636364
18 5E4 0.403226 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: TLF; Similar ligands found: 295
No: Ligand Similarity coefficient
1 3B4 0.9608
2 BNY 0.9575
3 AKD 0.9426
4 AJD 0.9402
5 6EN 0.9385
6 AYS 0.9296
7 5JT 0.9275
8 6PB 0.9241
9 2GD 0.9205
10 145 0.9198
11 U19 0.9183
12 2LX 0.9175
13 W29 0.9175
14 4GU 0.9166
15 3Y7 0.9161
16 M01 0.9160
17 5P3 0.9117
18 XZ8 0.9105
19 H70 0.9100
20 BBY 0.9099
21 XYP XIF 0.9097
22 ZYV 0.9091
23 QZ8 0.9082
24 BQ5 0.9080
25 PBQ 0.9079
26 3WO 0.9065
27 3WN 0.9065
28 BP3 0.9055
29 FHI 0.9049
30 P9I 0.9048
31 XIF XYP 0.9048
32 ZYW 0.9046
33 8UY 0.9045
34 SLY 0.9041
35 ELH 0.9027
36 3WJ 0.9026
37 TH4 0.9025
38 25O 0.9024
39 DIF 0.9020
40 XYP XDN 0.9020
41 C0H 0.9018
42 M02 0.9016
43 6J9 0.9012
44 EVO 0.9007
45 Z16 0.8988
46 AUV 0.8987
47 WVV 0.8978
48 TCC 0.8971
49 43U 0.8970
50 CMU 0.8970
51 SA0 0.8969
52 64I 0.8969
53 MXD 0.8968
54 4K2 0.8968
55 XYP XYP 0.8968
56 43S 0.8965
57 AVX 0.8963
58 XIL 0.8961
59 XDL XYP 0.8961
60 53X 0.8961
61 FMB 0.8960
62 3D8 0.8956
63 A7K 0.8956
64 SOV 0.8953
65 3AK 0.8952
66 WUB 0.8950
67 XDN XYP 0.8950
68 7L4 0.8950
69 FLF 0.8945
70 7ZL 0.8943
71 WOE 0.8943
72 SQP 0.8939
73 ADN 0.8934
74 TBN 0.8925
75 UA2 0.8924
76 ZME 0.8922
77 ABJ 0.8920
78 FUB FUB 0.8918
79 XYP AHR 0.8914
80 BGC OXZ 0.8910
81 9CE 0.8909
82 1FL 0.8909
83 6GR 0.8901
84 HO4 0.8900
85 B4O 0.8899
86 ISX 0.8895
87 LUR 0.8894
88 Q4G 0.8894
89 5I5 0.8893
90 DXK 0.8890
91 X11 0.8889
92 CQW 0.8889
93 NE2 0.8888
94 12R 0.8885
95 BPY 0.8883
96 M3E 0.8879
97 EAJ 0.8879
98 KWB 0.8878
99 BZE 0.8877
100 B2T 0.8876
101 F40 0.8872
102 L5D 0.8872
103 P4L 0.8871
104 4F8 0.8869
105 NPZ 0.8869
106 DS8 0.8864
107 B4L 0.8864
108 IQQ 0.8863
109 IMH 0.8862
110 0FS 0.8862
111 IMQ 0.8862
112 XYP XYS 0.8858
113 3CA 0.8855
114 LJ3 0.8854
115 56N 0.8854
116 A3Q 0.8853
117 SNI 0.8848
118 XEV 0.8847
119 NCV 0.8847
120 5V7 0.8846
121 K3Y 0.8845
122 8HH 0.8843
123 FNA 0.8843
124 GAL PHB 0.8840
125 1SF 0.8838
126 27M 0.8837
127 5AD 0.8833
128 XFE 0.8831
129 NOC 0.8827
130 ARJ 0.8827
131 9MR 0.8827
132 WCU 0.8825
133 FMC 0.8825
134 AHR FUB 0.8821
135 5N5 0.8818
136 NFK 0.8816
137 PCQ 0.8811
138 NOS 0.8809
139 ACE TRP 0.8807
140 CUT 0.8805
141 H7S 0.8802
142 XYS XYS 0.8801
143 9PL 0.8801
144 IKY 0.8798
145 H35 0.8796
146 OSB 0.8795
147 DBQ 0.8794
148 28A 0.8788
149 JNW 0.8785
150 Q2R 0.8785
151 636 0.8780
152 P2L 0.8780
153 DGO Z61 0.8773
154 GAT 0.8772
155 MUK 0.8772
156 MEX 0.8771
157 DBS 0.8770
158 1DA 0.8769
159 9F8 0.8768
160 IFM BGC 0.8768
161 CC5 0.8766
162 LI4 0.8764
163 HA6 0.8762
164 B21 0.8762
165 9FN 0.8761
166 KF5 0.8757
167 78P 0.8754
168 JD7 0.8753
169 3WK 0.8753
170 NU3 0.8752
171 X29 0.8752
172 I0D 0.8752
173 AB3 0.8751
174 2LT 0.8750
175 MHB 0.8749
176 26C 0.8746
177 3RP 0.8746
178 OX2 0.8746
179 MHD GAL 0.8745
180 5P7 0.8744
181 L3L 0.8742
182 Z15 0.8738
183 5F8 0.8735
184 1ZC 0.8735
185 4E5 0.8735
186 Z57 0.8733
187 LL1 0.8733
188 38B 0.8733
189 JFS 0.8731
190 5FL 0.8728
191 SGV 0.8728
192 MUR 0.8724
193 7NU 0.8721
194 CFK 0.8721
195 XYS XYP 0.8720
196 VAL VAL 0.8718
197 2NJ 0.8717
198 BGC BGC 0.8716
199 2KU 0.8714
200 96R 0.8713
201 3L1 0.8712
202 QC1 0.8711
203 9DI 0.8711
204 N8Z 0.8710
205 4L2 0.8708
206 SZ5 0.8708
207 4GP 0.8707
208 JF8 0.8705
209 MFR 0.8701
210 L21 0.8700
211 RGK 0.8699
212 Z2T 0.8697
213 6NZ 0.8695
214 3F4 0.8695
215 2JM 0.8694
216 BXZ 0.8694
217 A3K 0.8692
218 DFL 0.8691
219 55D 0.8691
220 25F 0.8690
221 MR6 0.8689
222 RVE 0.8684
223 F9W 0.8684
224 AUY 0.8683
225 36Z 0.8683
226 O9Q 0.8683
227 3AD 0.8682
228 3GX 0.8680
229 5NN 0.8680
230 ZRK 0.8680
231 67Y 0.8678
232 AZC 0.8678
233 C0W 0.8678
234 1ER 0.8677
235 YE6 0.8675
236 57D 0.8675
237 FUC GAL 0.8669
238 20D 0.8664
239 AVA 0.8661
240 8G6 0.8661
241 SQM 0.8660
242 CMG 0.8659
243 RGG 0.8658
244 1V1 0.8658
245 DSQ 0.8658
246 IMB 0.8653
247 A73 0.8652
248 ZRL 0.8652
249 SQ4 0.8649
250 IFM BMA 0.8647
251 MBY 0.8645
252 UN4 0.8638
253 FTU 0.8638
254 XYA 0.8636
255 LLT 0.8635
256 0RY 0.8634
257 WS6 0.8630
258 JSX 0.8625
259 VT3 0.8623
260 S1D 0.8623
261 NYJ 0.8621
262 6GP 0.8621
263 LWS 0.8620
264 5S9 0.8619
265 3YQ 0.8615
266 AH3 0.8613
267 NIR 0.8612
268 IMK 0.8609
269 1Z8 0.8606
270 M0Y 0.8605
271 54X 0.8604
272 NQ7 0.8600
273 JGB 0.8598
274 KCH 0.8597
275 7D7 0.8596
276 X6P 0.8596
277 GLC GAL 0.8594
278 5B2 0.8592
279 LDC 0.8586
280 DNQ 0.8584
281 U4J 0.8579
282 6ZW 0.8573
283 2GE 0.8570
284 3JC 0.8568
285 1KN 0.8567
286 EMU 0.8566
287 CK1 0.8560
288 SX3 0.8557
289 CK2 0.8554
290 VAO 0.8550
291 BGC GAL 0.8548
292 TIA 0.8547
293 CUH 0.8545
294 NTF 0.8529
295 JR2 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IKR; Ligand: ID8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ikr.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5IKR; Ligand: ID8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ikr.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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