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Receptor
PDB id Resolution Class Description Source Keywords
1X2R 1.7 Å NON-ENZYME: OTHER STRUCTURAL BASIS FOR THE DEFECTS OF HUMAN LUNG CANCER SOMATIC MUTATIONS IN THE REPRESSION ACTIVITY OF KEAP1 ON N RF2 MUS MUSCULUS BETA PROPELLER STRUCTURAL GENOMICS NPPSFA NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL ANALYSES RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR DEFECTS OF KEAP1 ACTIVITY PROVOKED BY ITS POINT MUTATIONS IN LUNG CANCER MOL.CELL V. 21 689 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LEU ASP GLU GLU THR GLY GLU PHE LEU B:76;
Valid;
none;
Ka = 5510000 M^-1
1048.07 n/a O=C([...
SO4 A:701;
A:702;
A:703;
A:704;
A:705;
A:706;
A:707;
A:708;
A:709;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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 (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
17 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5FNT Kd = 0.67 uM 0PL C24 H23 Cl N4 O4 S Cn1c2ccc(c....
2 4L7C ic50 = 7.4 uM 1VW C26 H26 N6 O3 c1ccc2c(c1....
3 5FNU Kd = 0.0013 uM L6I C28 H30 N4 O6 S Cc1ccc(cc1....
4 4ZY3 - K67 C29 H30 N2 O7 S2 CCOc1ccc(c....
5 5FZJ - 75K C8 H7 N O3 Cc1nc2c(o1....
6 3ZGC - GLY ASP GLU GLU THR GLY GLU n/a n/a
7 5FNR Kd = 59 uM XMS C16 H14 Cl N3 O2 Cn1c2ccc(c....
8 5FNS Kd = 4 uM XYY C19 H21 Cl N4 O4 S Cn1c2ccc(c....
9 1X2R Ka = 5510000 M^-1 LEU ASP GLU GLU THR GLY GLU PHE LEU n/a n/a
10 5FNQ - S0W C9 H9 Cl O2 c1cc(ccc1C....
11 4L7D ic50 = 0.75 uM 1VX C27 H30 N2 O4 Cc1cccc2c1....
12 5FZN - FB2 C6 H7 N O2 S c1ccc(cc1)....
13 5X54 Kd = 10 uM ACE GLU TRP TRP TRP n/a n/a
14 4L7B ic50 = 2.3 uM 1VV C26 H26 N2 O5 c1ccc2c(c1....
15 4IQK ic50 = 2.7 uM IQK C24 H22 N2 O6 S2 COc1ccc(cc....
16 4XMB ic50 = 63 nM 41P C28 H28 N4 O8 S2 COc1ccc(cc....
17 6FMQ - ACE DYW GLU THR GLY GLU LEU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LEU ASP GLU GLU THR GLY GLU PHE LEU; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU ASP GLU GLU THR GLY GLU PHE LEU 1 1
2 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.59434 0.823529
3 SER ILE ILE GLY PHE GLU LYS LEU 0.568 0.903846
4 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.556452 0.803571
5 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.551181 0.854545
6 ASP ALA ASP GLU TYR LEU 0.54386 0.807692
7 SER TRP PHE GLN THR ASP LEU 0.537313 0.779661
8 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.532258 0.884615
9 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.530769 0.884615
10 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.529851 0.741935
11 GLU ILE ILE ASN PHE GLU LYS LEU 0.527559 0.830189
12 LEU GLU PHE GLN GLY 0.526786 0.877551
13 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.52381 0.8
14 SER ILE ILE ASN PHE GLU LYS LEU 0.523438 0.886792
15 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.514493 0.728814
16 ALA GLU THR PHE 0.514286 0.836735
17 ASP PHE GLU GLU ILE 0.513761 0.78
18 ASP PHE GLU ASP TYR GLU PHE ASP 0.513043 0.714286
19 ACE DYW GLU THR GLY GLU LEU 0.507937 0.741935
20 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.507353 0.875
21 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.503759 0.814815
22 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.503497 0.754098
23 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.5 0.836364
24 LEU PRO SER PHE GLU THR ALA LEU 0.49635 0.803279
25 TYR GLY GLY PHE LEU 0.491379 0.781818
26 LYS VAL ILE THR PHE ILE ASP LEU 0.488372 0.941176
27 GLU THR PHE TYR VAL ASP GLY 0.488 0.87037
28 GLY ASP GLU GLU THR GLY GLU 0.482456 0.877551
29 GLU ASN LEU TYR PHE GLN 0.479675 0.781818
30 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.478261 0.766667
31 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.475 0.740741
32 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.47482 0.762712
33 SER GLU ILE GLU PHE ALA ARG LEU 0.474074 0.807018
34 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.472603 0.758621
35 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.471338 0.657143
36 THR ASN GLU PHE TYR ALA 0.471074 0.763636
37 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.469697 0.818182
38 PHE GLU ALA ASN GLY ASN LEU ILE 0.469697 0.865385
39 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.467105 0.686567
40 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.466667 0.803571
41 GLU LEU ASP 1OL VAL GLU PHE 0.466165 0.84
42 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.465116 0.92
43 ALA ARG THR GLU LEU TYR ARG SER LEU 0.463235 0.8
44 ILE ASN PHE ASP PHE ASN THR ILE 0.462185 0.777778
45 TYR ASP GLN ILE LEU 0.462185 0.773585
46 ILE ASP TRP PHE ASP GLY LYS GLU 0.462069 0.733333
47 ILE ASP TRP PHE GLU GLY LYS GLU 0.462069 0.704918
48 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.461538 0.779661
49 THR ASN GLU PHE TYR PHE 0.46087 0.690909
50 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.460432 0.849057
51 GLY GLY LYS LYS LYS TYR GLN LEU 0.456 0.833333
52 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.455224 0.803571
53 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.454545 0.87037
54 THR PRO ASP TYR PHE LEU 0.454545 0.779661
55 SER SER ILE GLU PHE ALA ARG LEU 0.453237 0.824561
56 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.452381 0.92
57 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.451389 0.692308
58 GLY GLY LYS LYS LYS TYR LYS LEU 0.45 0.833333
59 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.45 0.759259
60 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.449275 0.758621
61 ACE PHE ASP GLU MET GLU GLU CYS 0.449153 0.759259
62 THR ASN GLU PHE ALA PHE 0.448276 0.711538
63 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.447552 0.779661
64 VAL ASN ASP ILE PHE GLU ALA ILE 0.44697 0.788462
65 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.446809 0.737705
66 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.445255 0.723077
67 ASP PHE M3L THR ASP 0.443548 0.783333
68 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.439716 0.821429
69 SER LEU PHE ASN THR VAL ALA THR LEU 0.439394 0.862745
70 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.436975 0.823529
71 ASP ASP MET GLY PHE GLY LEU PHE ASP 0.436975 0.823529
72 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.436508 0.785714
73 THR TYR LYS PHE PHE GLU GLN 0.436508 0.785714
74 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.435897 0.608108
75 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.434783 0.872727
76 GLU ASP LEU 0.434343 0.734694
77 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.433333 0.857143
78 SER ASP TYR GLN ARG LEU 0.433071 0.775862
79 LYS VAL LEU PHE LEU ASP GLY 0.433071 0.88
80 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.432432 0.745763
81 CYS THR GLU LEU LYS LEU SER ASP TYR 0.431655 0.872727
82 CYS VAL ASN GLY SER CYS PHE THR VAL 0.42963 0.884615
83 ACE ASN TRP GLU THR PHE 0.42963 0.7
84 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.428571 0.786885
85 LEU GLU LYS ALA ARG GLY SER THR TYR 0.427632 0.803279
86 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.427632 0.666667
87 ILE ASP TRP PHE ASP GLY LYS ASP 0.427586 0.733333
88 SER GLN TYR TYR TYR ASN SER LEU 0.427419 0.821429
89 THR PHE LYS LYS THR ASN 0.42623 0.884615
90 ARG GLU ASP GLN GLU THR ALA VAL 0.425 0.836735
91 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.424051 0.712121
92 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.423841 0.830508
93 ACE ILE TYR GLU SER LEU 0.422764 0.814815
94 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.422535 0.688525
95 GLU ASN GLN LYS GLU TYR PHE PHE 0.421875 0.736842
96 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.421769 0.766667
97 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.421769 0.79661
98 ACE VAL PHE PHE ALA GLU ASP NH2 0.421488 0.745098
99 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.421384 0.758065
100 CYS THR PHE LYS THR LYS THR ASN 0.420635 0.867925
101 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.42 0.666667
102 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.419355 0.727273
103 GLN VAL ASN PHE LEU GLY LYS 0.419118 0.865385
104 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.418301 0.816667
105 PRO GLU SEP LEU GLU SER CYS PHE 0.416667 0.762712
106 GLU THR VAL ARG PHE GLN SER ASP 0.415493 0.821429
107 ACE ASP ALA ASP GLU FTY LEU NH2 0.415385 0.666667
108 ASP ALA ASP GLU FTY LEU NH2 0.415385 0.666667
109 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.414966 0.779661
110 GLU GLN TYR LYS PHE TYR SER VAL 0.414815 0.807018
111 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.413333 0.676923
112 LEU PRO PHE ASP LYS THR THR ILE MET 0.412903 0.742424
113 LEU LYS THR LYS LEU LEU 0.412281 0.843137
114 ASP ALA GLU PHE ARG HIS ASP 0.412214 0.745455
115 VAL GLN GLN GLU SER SER PHE VAL MET 0.412214 0.851852
116 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.412162 0.651515
117 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.411348 0.766667
118 THR ARG ARG GLU THR GLN LEU 0.41129 0.803571
119 GLY ASN TYR SER PHE TYR ALA LEU 0.410853 0.821429
120 GLU LEU ASP LYS TYR ALA SER 0.410448 0.87037
121 ARG GLN ALA ASN PHE LEU GLY LYS 0.409449 0.843137
122 LEU PRO PHE ASP ARG THR THR ILE MET 0.408805 0.680556
123 GLY ASN PHE LEU GLN SER ARG 0.408759 0.842105
124 SER LEU ARG PHE LEU TYR GLU GLY 0.407143 0.786885
125 THR ASN GLU TYR TYR VAL 0.40678 0.745455
126 GLY GLY LYS LYS ARG TYR LYS LEU 0.406015 0.75
127 GLY GLY ARG LYS LYS TYR LYS LEU 0.406015 0.75
128 GLY GLY LYS LYS LYS TYR ARG LEU 0.406015 0.75
129 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.405229 0.693548
130 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.405063 0.692308
131 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.405063 0.701493
132 GLU VAL ASN 1OL ALA GLU PHE 0.404255 0.843137
133 PRO LEU GLU PSA ARG LEU 0.40411 0.786885
134 FME TYR PHE ILE ASN ILE LEU THR LEU 0.402778 0.75
135 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.402685 0.676923
136 THR ASN GLU TYR LYS VAL 0.401575 0.833333
137 ALA ILE PHE GLN SER SER MET THR LYS 0.401408 0.824561
138 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.4 0.767857
139 ACE PRO ASP PTR GLU ASN LEU 0.4 0.630137
140 TRP GLU GLU LEU 0.4 0.684211
141 ACE MET GLU GLU VAL PHE 0.4 0.722222
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: 22
This union binding pocket(no: 1) in the query (biounit: 5fnu.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 2WGV CIT 1.20968
2 5KJW 53C 2.30263
3 1WPQ 13P 2.63158
4 2ZUV NDG 2.63158
5 5GLT BGC GAL NAG GAL 3.16901
6 5ODY 9SK 3.62319
7 4HZ0 1AV 4.22535
8 4FFG 0U8 4.27632
9 5H9P TD2 4.43038
10 3KYQ DPV 4.52261
11 5A1S FLC 4.93421
12 4Y24 TD2 5.19481
13 3ZXE PGZ 6.01504
14 3RKR NAP 7.25191
15 4K79 GAL A2G 7.27273
16 5DZ2 212 7.56579
17 3QPB R1P 8.15603
18 3DTU DXC 9.0106
19 3SAO DBH 9.375
20 2FVV IHP 9.79381
21 2QX0 PH2 10.0629
22 3IWD M2T 14.7059
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