Receptor
PDB id Resolution Class Description Source Keywords
4X7N 2.35 Å EC: 2.7.11.1 CO-CRYSTAL STRUCTURE OF PERK BOUND TO 4-[2-AMINO-4-METHYL-3- METHYLQUINOLIN-6-YL)BENZOYL]-1-METHYL-2,5-DIPHENYL-1,2-DIHYP YRAZOL-3-ONE INHIBITOR HOMO SAPIENS CATALYTIC DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF 1H-PYRAZOL-3(2H)-ONES AS POTENT AND SE INHIBITORS OF PROTEIN KINASE R-LIKE ENDOPLASMIC RET KINASE (PERK). J.MED.CHEM. V. 58 1426 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TLA A:1102;
 Invalid;
 none;
 submit data
150.087 C4 H6 O6 [C@@H...
3Z5 A:1101;
 Valid;
 none;
 ic50 = 6 nM
524.612 C34 H28 N4 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G31 2.28 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF GSK6414 BOUND TO PERK (R587-R1092, DELE T867) AT 2.28 A RESOLUTION HOMO SAPIENS DELETION MUTANT CATALYTIC DOMAIN SYNTHETIC INHIBITOR TRANTRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF 7-METHYL-5-(1-{[3-(TRIFLUOROMETHYL)PHENYL]ACETYL}-2 3-DIHYDRO-1H-INDOL-5-YL)-7H-PYRROLO[2,3-D]PYRIMIDIN (GSK2606414), A POTENT AND SELECTIVE FIRST-IN-CLASS INHIBITOR OF PROTEIN KINASE R (PKR)-LIKE ENDOPLASMI RETICULUM KINASE (PERK). J.ME
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 4G31 ic50 = 0.4 nM 0WH C24 H20 F3 N5 O Cn1cc(c2c1....
2 4X7H - 3Z2 C32 H26 N6 O5 CN1C(=C(C(....
3 4X7J ic50 = 41 nM 3Z1 C25 H22 F3 N5 O2 Cc1ccc(c(c....
4 4X7K ic50 = 4 nM 3Z3 C33 H27 F N6 O2 Cc1ccc(c(c....
5 4X7L ic50 = 9 nM 3Z4 C32 H27 N5 O2 S Cc1ccc(c(c....
6 4X7N ic50 = 6 nM 3Z5 C34 H28 N4 O2 Cc1ccc(c(c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 4G31 ic50 = 0.4 nM 0WH C24 H20 F3 N5 O Cn1cc(c2c1....
2 4X7H - 3Z2 C32 H26 N6 O5 CN1C(=C(C(....
3 4X7J ic50 = 41 nM 3Z1 C25 H22 F3 N5 O2 Cc1ccc(c(c....
4 4X7K ic50 = 4 nM 3Z3 C33 H27 F N6 O2 Cc1ccc(c(c....
5 4X7L ic50 = 9 nM 3Z4 C32 H27 N5 O2 S Cc1ccc(c(c....
6 4X7N ic50 = 6 nM 3Z5 C34 H28 N4 O2 Cc1ccc(c(c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 4G31 ic50 = 0.4 nM 0WH C24 H20 F3 N5 O Cn1cc(c2c1....
2 4X7H - 3Z2 C32 H26 N6 O5 CN1C(=C(C(....
3 4X7J ic50 = 41 nM 3Z1 C25 H22 F3 N5 O2 Cc1ccc(c(c....
4 4X7K ic50 = 4 nM 3Z3 C33 H27 F N6 O2 Cc1ccc(c(c....
5 4X7L ic50 = 9 nM 3Z4 C32 H27 N5 O2 S Cc1ccc(c(c....
6 4X7N ic50 = 6 nM 3Z5 C34 H28 N4 O2 Cc1ccc(c(c....
7 1ZY5 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3Z5; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 3Z5 1 1
2 3Z4 0.626168 0.854839
3 3Z3 0.530435 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G31; Ligand: 0WH; Similar sites found: 216
This union binding pocket(no: 1) in the query (biounit: 4g31.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3T50 FMN 0.005901 0.42166 None
2 1N9L FMN 0.01149 0.40844 None
3 4OFG PCG 0.008157 0.4299 1.38889
4 3OPT AKG 0.01223 0.4367 2.00669
5 4AVB CMP 0.0147 0.41714 2.00669
6 1M2Z BOG 0.006038 0.47156 2.33463
7 5AIG VPR 0.004652 0.44652 2.4
8 3OF1 CMP 0.01117 0.42713 2.43902
9 3VPC ADP 0.002791 0.42936 2.48227
10 4GYI ADP 0.001388 0.46813 2.67559
11 1TV5 N8E 0.02207 0.42691 2.67559
12 1XL8 152 0.041 0.40579 2.67559
13 4BG4 ADP 0.01716 0.40352 2.67559
14 3P7N FMN 0.002565 0.43817 3.10078
15 3IX9 MTX 0.03066 0.40113 3.68421
16 3X01 AMP 0.001157 0.49153 4.01338
17 3I0O ADP 0.001314 0.47444 4.01338
18 1NQ7 ARL 0.01193 0.40461 4.09836
19 2YW2 ATP 0.01089 0.40638 4.34783
20 2R0D 4IP 0.03827 0.40331 4.34783
21 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.008536 0.41434 4.42478
22 4U0W 16G 0.01293 0.40928 4.47154
23 5V4R MGT 0.01778 0.43084 4.93827
24 4DFU QUE 0.003721 0.4616 5.01672
25 3ZJX BOG 0.03218 0.41351 5.19031
26 2CFM AMP 0.01031 0.42892 5.35117
27 3TDV GDP 0.005993 0.42487 5.35117
28 5AHS COA 0.02012 0.41032 5.35117
29 2PYW ADP 0.00009816 0.40741 5.35117
30 5AHS SIN 0.0424 0.40441 5.35117
31 2V0U FMN 0.004907 0.42532 5.47945
32 5DJU FMN 0.009812 0.40842 5.51724
33 4XMF HSM 0.002529 0.46115 5.97826
34 5E58 CPZ 0.01637 0.42391 6.35452
35 1TQP ATP 0.005838 0.40929 6.38298
36 4UCC ZKW 0.03362 0.4166 6.86695
37 5USZ SKE 0.0002324 0.42168 7.26644
38 3R9V DXC 0.009949 0.44037 7.34266
39 2PR5 FMN 0.002609 0.43783 7.57576
40 1DZK PRZ 0.001506 0.45707 7.64331
41 2WR1 NAG 0.01535 0.46223 7.69231
42 1IA9 ANP 0.002284 0.44046 7.85714
43 1W2D ADP 0.002615 0.45925 8.30189
44 4WW7 AMP 0.00008178 0.41678 8.55615
45 3G08 FEE 0.008272 0.40171 9.09091
46 1AJ0 SAN 0.01079 0.40656 9.21986
47 2G30 ALA ALA PHE 0.001851 0.45265 10.0775
48 3SJK LYS PRO VAL LEU ARG THR ALA 0.04357 0.4068 10.5263
49 3AB4 THR 0.03586 0.4048 10.6742
50 1QMG DMV 0.04675 0.40432 11.3712
51 4O1P ANP 0.000005712 0.42888 12.0401
52 4OAV ACP 0.000003572 0.42888 12.709
53 4KU7 PCG 0.002704 0.45374 13.0719
54 4KBA 1QM 0.000001366 0.54622 14.7157
55 2GC0 PAN 0.0147 0.40668 15.9574
56 4WOV 3SM 0.0006702 0.48381 16.0535
57 5LXC 7AA 0.0000002272 0.4509 16.388
58 2WU6 DKI 0.000008227 0.44884 17.0569
59 3SHR CMP 0.002617 0.45923 17.3913
60 5EFW FMN 0.006868 0.41865 18.3333
61 5MY8 RXZ 0.00006598 0.43049 18.3946
62 4CQK PIO 0.0365 0.40732 19.1489
63 4BTK DTQ 0.0000009666 0.45256 23.7458
64 3VHE 42Q 0.00000002274 0.60508 25.0836
65 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.0174 0.41729 25.7143
66 4BKJ STI 0.0000003724 0.50864 29.097
67 4FL3 ANP 0.00004092 0.42101 30.4348
68 5EOB 5QQ 0.0000007427 0.55996 30.7692
69 1VJY 460 0.000004277 0.50015 31.1037
70 5NKB 8ZT 0.0000006706 0.49256 31.1037
71 3BU5 ATP 0.000002483 0.43959 31.1037
72 3C1X CKK 0.00005844 0.42956 31.1037
73 1K3A ACP 0.000002814 0.41855 31.4381
74 5LPZ ADP 0.00002052 0.4143 31.4381
75 3EKK GS2 0.00000969 0.49645 31.7726
76 2H8H H8H 0.0000006672 0.45638 31.7726
77 4YMJ 4EJ 0.00000002442 0.74826 32.107
78 3NW7 LGV 0.00001213 0.50405 32.107
79 2OO8 RAJ 0.00000221 0.46655 32.107
80 3LXK MI1 0.00001726 0.45948 32.107
81 3KRL KRL 0.000013 0.43693 32.107
82 4Y93 746 0.0005086 0.40141 32.107
83 2Y6O 1N1 0.0000003626 0.48504 32.3024
84 1OPK P16 0.000000007469 0.61765 32.7759
85 5LI9 ACP 0.00001378 0.5415 32.7759
86 5HES 032 0.0000001839 0.49343 32.7759
87 2X2M X2M 0.0000006591 0.47974 32.7759
88 2XVD AS6 0.00001634 0.46558 32.7759
89 5MJA 7O3 0.0000001646 0.45891 32.7759
90 4E93 GUI 0.0001914 0.44698 32.7759
91 5X8I SQZ 0.000001692 0.44583 32.7759
92 5LI1 ANP 0.00002478 0.42829 32.7759
93 4DC2 ADE 0.0000001074 0.40201 32.7759
94 3G5D 1N1 0.0000001189 0.59254 32.8671
95 3PLS ANP 0.00001306 0.41297 32.8859
96 5HX8 66P 0.00001254 0.51225 33.1104
97 5EFQ ADP 0.00001636 0.41732 33.1104
98 3UIM ANP 0.0000291 0.41243 33.1104
99 4GJ3 0XP 0.0000001325 0.54897 33.4448
100 1OUK 084 0.00001066 0.54652 33.4448
101 3LXN MI1 0.000002716 0.45194 33.4448
102 4LOO SB4 0.00000593 0.43098 33.4448
103 4E1Z 0MX 0.00001542 0.44193 33.677
104 3PP0 03Q 0.000002199 0.54299 33.7793
105 3E8N VRA 0.000001623 0.53622 33.7793
106 3E8N ATP 0.000001623 0.53622 33.7793
107 5HCY 60D 0.00001002 0.5046 33.7793
108 4H3P ANP 0.00001446 0.41772 33.7793
109 4IDT T28 0.0000543 0.40146 33.7793
110 5JKG 6LF 0.0000001487 0.5659 34.1137
111 5BVE 4VG 0.0000008032 0.56561 34.1137
112 4P5Z Q7M 0.000001856 0.52487 34.1137
113 3RI1 3RH 0.0002148 0.41807 34.1137
114 4NST ADP 0.00002485 0.41135 34.1137
115 1U59 STU 0.0000005523 0.61241 34.1463
116 5T8O 76Z 0.0000157 0.53326 34.384
117 3PVW QRX 0.00001909 0.50483 34.4482
118 5BYZ 4WE 0.0000452 0.45936 34.4482
119 4OTH DRN 0.00001365 0.43414 34.4482
120 5UKL SIX 0.0009105 0.40275 34.4482
121 5TO8 7FM 0.00000232 0.52284 34.7518
122 4XH0 ADP 0.000003901 0.62614 34.7826
123 2B9I ADP 0.00001195 0.55038 34.7826
124 5JFS 6K0 0.0000009454 0.53911 34.7826
125 3TXO 07U 0.0000008589 0.43827 34.7826
126 5KMJ 6UF 0.002188 0.42729 34.7826
127 2B9H ADP 0.00001204 0.42718 34.7826
128 2B9J ADP 0.000005705 0.42472 34.7826
129 3VRY B43 0.0000002282 0.58893 35.1171
130 2B9F ADP 0.000009017 0.42416 35.1171
131 4QMN DB8 0.000009068 0.49592 35.4515
132 4QTB 38Z 0.00002209 0.46059 35.4515
133 3F7Z 34O 0.000001372 0.44982 35.4515
134 3ZRM ZRM 0.000001724 0.44737 35.4515
135 4NM5 ADP 0.00002409 0.43564 35.4515
136 2F57 23D 0.00001384 0.41067 35.4515
137 3ALN ANP 0.00002944 0.40222 35.4515
138 3KRR DQX 0.00000001309 0.63951 35.5932
139 3SRV S19 0.0000009959 0.44341 35.7401
140 4UX9 ANP 0.00002352 0.52542 35.786
141 4WHZ 3NL 0.000007654 0.51428 35.786
142 1XJD STU 0.000001711 0.45051 35.786
143 3PTG 932 0.000001217 0.41562 35.786
144 3E7O 35F 0.0000000349 0.5765 36.1204
145 3TTI KBI 0.000002353 0.53678 36.1204
146 2JLD AG1 0.00004123 0.4684 36.1204
147 2QCS ANP 0.00005639 0.4358 36.1204
148 5FBN 5WF 0.00002316 0.47923 36.1624
149 4F4P 0SB 0.0000007244 0.56515 36.2637
150 4CRL C1I 0.0000004304 0.54126 36.4548
151 5HQ0 LZ9 0.000005817 0.44376 36.4548
152 4WB6 ATP 0.00005953 0.43489 36.4548
153 4WB7 ATP 0.0006665 0.41418 36.4548
154 4FG8 ATP 0.00008522 0.40863 36.4548
155 4RFM 3P6 0.0001174 0.40712 36.4662
156 2GU8 796 0.00000261 0.53969 36.7893
157 1RE8 BD2 0.0001261 0.46497 36.7893
158 3IDB ANP 0.00001058 0.44247 36.7893
159 3FHI ANP 0.0000854 0.43026 36.7893
160 4TWP AXI 0.00000006825 0.58892 36.9004
161 4EWH T77 0.000001056 0.55068 37.0909
162 4CLI 5P8 0.00000613 0.51276 37.1237
163 4AT3 LTI 0.000002268 0.50164 37.1237
164 1PHK ATP 0.00001853 0.42214 37.2483
165 4XLI 1N1 0.0000001167 0.47213 37.3134
166 3IGO ANP 0.0000006125 0.58948 37.4582
167 5U6C 7YS 0.00002425 0.42953 37.4582
168 5H2U 1N1 0.000001451 0.44872 37.8277
169 2OFV 242 0.00000007935 0.5723 37.9061
170 5DA3 58V 0.0000007495 0.63916 38.1132
171 4L9I 8PR 0.0000389 0.40301 38.1271
172 1BYG STU 0.000004723 0.41652 38.1295
173 3SXS PP2 0.0000003181 0.47881 38.4328
174 5N87 N66 0.000005895 0.50286 38.4615
175 4YLL 4E3 0.0002216 0.4088 38.4615
176 3HMO STU 0.000001974 0.43507 38.796
177 2HK5 1BM 0.000001017 0.46544 38.8889
178 2WEI VGG 0.0000002224 0.45601 39.0244
179 3BZ3 YAM 0.00000161 0.43464 39.1304
180 4BCN T9N 0.0000005189 0.63814 39.4649
181 4CFU 2WC 0.0000006787 0.62388 39.4649
182 4BCM T7Z 0.0000001924 0.41487 39.4649
183 2ZV2 609 0.0000005498 0.64599 39.7993
184 4BHN BH9 0.00002225 0.42812 39.7993
185 2XMY CDK 0.0000000008991 0.68751 39.9329
186 4AG8 AXI 0.00000001173 0.58202 40.1338
187 4ASE AV9 0.00000001254 0.56902 40.1338
188 4D2S DYK 0.00000252 0.41828 40.8451
189 2VZ6 FEF 0.000004929 0.58964 41.1371
190 2VN9 GVD 0.00000007044 0.43912 41.1371
191 2WEL K88 0.0000002308 0.40582 41.1371
192 4U0I 0LI 0.00000002764 0.57418 41.4716
193 1U5R ATP 0.00001043 0.42265 41.806
194 5UR1 YY9 0.000001051 0.54048 42.1405
195 2V7O DRN 0.0000000107 0.45441 42.1405
196 5EKO N17 0.00001784 0.44479 42.1405
197 2PVF ACP 0.000005306 0.42249 42.1405
198 5UOX 8GY 0.000009339 0.44597 42.4354
199 5TA6 79D 0.00002966 0.45207 42.4749
200 4WNK 453 0.0001434 0.43778 42.4749
201 3HZT J60 0.0000004136 0.4353 43.1438
202 4K33 ACP 0.00003492 0.41301 43.1438
203 4YZC STU 0.000000003055 0.62696 43.8127
204 4IZY 1J2 0.000003 0.56532 43.8127
205 3GC8 B45 0.000004382 0.55208 44.1472
206 3SXF BK5 0.000005886 0.50121 44.1472
207 4AUA 4AU 0.000005267 0.43228 44.4816
208 3SLS ANP 0.0000287 0.42317 44.4816
209 4CSV STI 0.000000158 0.50736 44.7273
210 4I6H 1C8 0.000005796 0.42986 44.8161
211 4AU8 Z3R 0.000003324 0.41698 46.2838
212 5JGA 6KC 0.0000003794 0.53891 47.1572
213 3O0G 3O0 0.0000008514 0.44648 47.2603
214 1UNH IXM 0.000004421 0.41746 47.2603
215 1V0O INR 0.00001442 0.5406 48.2639
216 5VC5 96M 0.0000006211 0.50816 49.481
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