Receptor
PDB id Resolution Class Description Source Keywords
6LRZ 1.54 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF KEAP1 IN COMPLEX WITH DIMETHYL FUMARATE MUS MUSCULUS BETA-PROPELLER DOMAIN OXIDATIVE STRESS KEAP1-NRF2 SYSTEM INHIBITOR COMPLEX CYTOSOLIC PROTEIN
Ref.: STRUCTURAL INSIGHTS INTO THE MULTIPLE BINDING MODES DIMETHYL FUMARATE (DMF) AND ITS ANALOGS TO THE KELC OF KEAP1. FEBS J. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EOU A:1002;
A:1004;
A:1001;
 Valid;
Valid;
Valid;
 none;
none;
Atoms found MORE than expected: % Diff = 2;
 Kd = 10 nM
144.125 C6 H8 O4 COC(=...
SO4 A:1006;
A:1007;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
ACT A:1003;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
PG5 A:1005;
 Invalid;
 none;
 submit data
178.226 C8 H18 O4 COCCO...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FNU 1.78 Å NON-ENZYME: OTHER STRUCTURE OF THE KEAP1 KELCH DOMAIN IN COMPLEX WITH A SMALL INHIBITOR. MUS MUSCULUS TRANSCRIPTION KEAP1 NRF2 OXIDATIVE STRESS
Ref.: MONO-ACIDIC INHIBITORS OF THE KELCH-LIKE ECH-ASSOCI PROTEIN 1 : NUCLEAR FACTOR ERYTHROID 2-RELATED FACT (KEAP1:NRF2) PROTEIN-PROTEIN INTERACTION WITH HIGH POTENCY IDENTIFIED BY FRAGMENT-BASED DISCOVERY. J.MED.CHEM. V. 59 3991 2016
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
30 6QMK ic50 = 0.047 uM J8H C27 H28 N4 O6 S Cc1ccc(cc1....
31 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6T7Z ic50 = 55 nM ACY MV5 ASA 4FB GLU THR GLY GLU n/a n/a
2 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
3 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
4 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
5 7C60 Kd = 27 nM NF3 C6 H8 O4 CCOC(=O)/C....
6 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
7 7C5E Kd = 8.4 nM FUM C4 H4 O4 C(=C/C(=O)....
8 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
9 6Z6A Kd = 3.7 uM Q9E C23 H30 N4 O6 S CC(=O)N1CC....
10 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
11 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
12 6QMC - J6H C14 H12 Cl N O3 c1cc(ccc1[....
13 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
14 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
15 6QMD ic50 = 170 uM J6N C16 H14 Cl N3 O2 Cn1c2ccc(c....
16 6LRZ Kd = 10 nM EOU C6 H8 O4 COC(=O)/C=....
17 6UF0 ic50 = 230 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
18 6V6Z ic50 = 63 nM Q5Y C26 H24 N2 O8 S2 COc1ccc(cc....
19 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
20 6TYP Kd = 2.7 nM PKG C28 H28 N4 O3 CCn1c2ccc(....
21 6QME ic50 = 44 uM J6Q C17 H16 Cl N3 O2 Cc1cc(ccc1....
22 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
23 6TYM Kd = 13.5 nM 08A C29 H30 N4 O3 CCn1c2ccc(....
24 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
25 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
26 6QMJ ic50 = 0.069 uM J6K C26 H28 N4 O5 S Cc1ccc(cc1....
27 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
28 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
29 4XMB Kd = 44 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
30 6QMK ic50 = 0.047 uM J8H C27 H28 N4 O6 S Cc1ccc(cc1....
31 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EOU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EOU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EOU; Similar ligands found: 276
No: Ligand Similarity coefficient
1 J9N 0.9533
2 AKG 0.9503
3 OGA 0.9494
4 FUM 0.9422
5 OKG 0.9391
6 URO 0.9356
7 2HG 0.9349
8 PGH 0.9343
9 AL0 0.9329
10 5XA 0.9325
11 S2G 0.9314
12 13P 0.9309
13 CFI 0.9307
14 ISZ 0.9306
15 3OM 0.9305
16 3OL 0.9305
17 SIN 0.9305
18 K34 0.9290
19 BHH 0.9289
20 NTU 0.9288
21 IWT 0.9288
22 NF3 0.9280
23 CPZ 0.9270
24 SHF 0.9266
25 SNU 0.9255
26 650 0.9246
27 PKU 0.9228
28 FXY 0.9223
29 G3P 0.9220
30 GLN 0.9219
31 PSE 0.9219
32 NMH 0.9215
33 MPV 0.9210
34 AG2 0.9205
35 GJZ 0.9203
36 HX4 0.9201
37 DQY 0.9195
38 BHO 0.9194
39 GLY GLY 0.9181
40 HX2 0.9168
41 NSD 0.9165
42 G3H 0.9162
43 TZF 0.9154
44 DAV 0.9149
45 M45 0.9148
46 SD4 0.9142
47 LTL 0.9141
48 SOR 0.9129
49 DE5 0.9128
50 NIZ 0.9122
51 3YP 0.9120
52 PH3 0.9117
53 GVY 0.9112
54 NWH 0.9110
55 GLU 0.9110
56 TYL 0.9107
57 DGL 0.9106
58 OAA 0.9106
59 6XA 0.9105
60 FBM 0.9103
61 4P5 0.9100
62 4MV 0.9098
63 KMH 0.9093
64 GP9 0.9091
65 XIZ 0.9090
66 ACA 0.9088
67 16D 0.9083
68 PO6 0.9083
69 BNL 0.9083
70 OC9 0.9082
71 LYS 0.9074
72 F4E 0.9072
73 7BC 0.9071
74 L5V 0.9069
75 M3H 0.9068
76 HPN 0.9067
77 PIY 0.9066
78 N9J 0.9065
79 DGN 0.9064
80 MLT 0.9063
81 PIM 0.9063
82 64Z 0.9061
83 MSL 0.9060
84 TAG 0.9058
85 GUA 0.9057
86 PHU 0.9057
87 HQJ 0.9057
88 LMR 0.9055
89 3PG 0.9052
90 KQY 0.9050
91 N6C 0.9040
92 4LR 0.9039
93 SDD 0.9038
94 TYR 0.9037
95 152 0.9034
96 I3E 0.9025
97 KDG 0.9025
98 SME 0.9024
99 SHO 0.9011
100 1GP 0.9010
101 FBJ 0.9010
102 HIS 0.9009
103 F9P 0.9007
104 FQI 0.9004
105 PPY 0.9003
106 PSJ 0.9003
107 DZA 0.9002
108 LEU 0.8985
109 0NX 0.8976
110 O45 0.8973
111 TYE 0.8968
112 PHE 0.8965
113 GLO 0.8963
114 0BP 0.8958
115 GRQ 0.8958
116 ORN 0.8957
117 GOJ 0.8952
118 PRA 0.8952
119 TPA 0.8950
120 I1E 0.8949
121 DHI 0.8937
122 XRG 0.8934
123 VKC 0.8934
124 FUD 0.8933
125 HGA 0.8933
126 MSR 0.8928
127 HDH 0.8926
128 7C3 0.8925
129 HC4 0.8925
130 X1S 0.8919
131 HSO 0.8915
132 MEQ 0.8914
133 HL5 0.8914
134 0VT 0.8913
135 ONH 0.8912
136 HCI 0.8912
137 OCT 0.8910
138 MHN 0.8910
139 49F 0.8907
140 OTR 0.8907
141 PGA 0.8901
142 TCA 0.8898
143 OEG 0.8896
144 6NA 0.8882
145 CCE 0.8881
146 TT4 0.8879
147 492 0.8877
148 A5E 0.8874
149 ASP 0.8871
150 KTJ 0.8868
151 CCD 0.8862
152 SEP 0.8860
153 J9T 0.8854
154 ENO 0.8854
155 TIH 0.8854
156 HIC 0.8850
157 3PP 0.8849
158 SPD 0.8837
159 S7S 0.8836
160 OOG 0.8834
161 DYA 0.8833
162 OCA 0.8831
163 ANN 0.8830
164 GGB 0.8829
165 TEG 0.8828
166 PBN 0.8827
167 HPV 0.8827
168 S8V 0.8825
169 DIR 0.8825
170 1SH 0.8823
171 AT3 0.8820
172 NYL 0.8817
173 ARG 0.8815
174 AOS 0.8812
175 EN1 0.8807
176 J6W 0.8806
177 9ON 0.8805
178 PG0 0.8804
179 3H2 0.8802
180 HHI 0.8801
181 CHH 0.8795
182 AEF 0.8794
183 NLE 0.8794
184 B40 0.8791
185 7UC 0.8790
186 PAC 0.8789
187 QMP 0.8789
188 HG3 0.8784
189 ASN 0.8784
190 069 0.8776
191 FOC 0.8776
192 PFF 0.8773
193 9GB 0.8773
194 LLH 0.8772
195 2BX 0.8771
196 DHM 0.8767
197 AOT 0.8763
198 MET 0.8763
199 X1R 0.8761
200 MAH 0.8758
201 KMT 0.8753
202 LYN 0.8751
203 OK7 0.8748
204 MTL 0.8746
205 2FM 0.8745
206 NM2 0.8745
207 HL4 0.8743
208 FEH 0.8741
209 6TZ 0.8741
210 MF3 0.8740
211 LEA 0.8740
212 HFA 0.8737
213 BNF 0.8735
214 BHL 0.8732
215 TB8 0.8725
216 DAR 0.8722
217 CCU 0.8721
218 COI 0.8719
219 45L 0.8718
220 3S5 0.8717
221 129 0.8716
222 1L5 0.8715
223 P80 0.8714
224 MLZ 0.8713
225 7MU 0.8713
226 M6H 0.8713
227 4V2 0.8709
228 ABU 0.8708
229 4LW 0.8703
230 MPJ 0.8700
231 PEP 0.8699
232 E79 0.8698
233 HNK 0.8697
234 HNL 0.8697
235 CIR 0.8691
236 37Z 0.8690
237 ENV 0.8689
238 RA7 0.8681
239 E4P 0.8679
240 FOM 0.8679
241 NFA 0.8677
242 L99 0.8672
243 M4T 0.8670
244 LPK 0.8669
245 2F6 0.8664
246 C1M 0.8648
247 PZM 0.8642
248 1X4 0.8639
249 795 0.8638
250 IP8 0.8636
251 AMH 0.8630
252 QFJ 0.8628
253 4BF 0.8625
254 K7M 0.8625
255 DPN 0.8623
256 HPP 0.8622
257 RBJ 0.8622
258 YPN 0.8622
259 GLY GLY GLY 0.8621
260 RAT 0.8616
261 2RH 0.8616
262 HP6 0.8615
263 GWM 0.8613
264 DAL DAL 0.8609
265 1CO 0.8606
266 A8C 0.8598
267 A29 0.8598
268 BHL BHL 0.8597
269 MEV 0.8592
270 KVV 0.8590
271 HNH 0.8583
272 3SL 0.8582
273 P81 0.8576
274 4JQ 0.8552
275 2CO 0.8547
276 XOG 0.8542
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FNU; Ligand: L6I; 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: 5fnu.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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