Receptor
PDB id Resolution Class Description Source Keywords
5UT3 1.5 Å EC: 2.7.10.2 JAK2 JH2 IN COMPLEX WITH IKK-2 INHIBITOR VI HOMO SAPIENS PSEUDOKINASE DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPL
Ref.: IDENTIFICATION AND CHARACTERIZATION OF JAK2 PSEUDOK DOMAIN SMALL MOLECULE BINDERS. ACS MED CHEM LETT V. 8 618 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IK1 A:901;
Valid;
none;
submit data
261.3 C12 H11 N3 O2 S c1ccc...
GOL A:904;
A:902;
A:903;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ACT A:905;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5USZ 2.1 Å EC: 2.7.10.2 JAK2 JH2 IN COMPLEX WITH JNJ-7706621 HOMO SAPIENS PSEUDOKINASE DOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPL
Ref.: IDENTIFICATION AND CHARACTERIZATION OF JAK2 PSEUDOK DOMAIN SMALL MOLECULE BINDERS. ACS MED CHEM LETT V. 8 618 2017
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 5UT4 Kd = 42 uM DQX C27 H28 F2 N6 O c1cc(c2c(c....
2 5USZ Kd = 106 nM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
3 6G3C - EKT C20 H25 F2 N5 O2 CC(C)CCN1c....
4 4FVR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 6XJK - V4D C17 H15 N7 O3 S c1cc(ccc1N....
6 5I4N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5UT5 - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
8 4FVQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 5UT0 - 35R C19 H23 N7 O2 c1cc2c(cc1....
10 5UT6 Kd = 57.3 uM 8MY C15 H13 N7 O c1cc(ccc1C....
11 5UT2 - 3YT C19 H23 N9 O c1cc(cc(c1....
12 5UT3 - IK1 C12 H11 N3 O2 S c1ccc(cc1)....
13 5UT1 - 7DZ C19 H23 F2 N5 O2 C[C@H]1C(=....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5UT4 Kd = 42 uM DQX C27 H28 F2 N6 O c1cc(c2c(c....
2 5USZ Kd = 106 nM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
3 6G3C - EKT C20 H25 F2 N5 O2 CC(C)CCN1c....
4 4FVR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 6XJK - V4D C17 H15 N7 O3 S c1cc(ccc1N....
6 5I4N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5UT5 - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
8 4FVQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 5UT0 - 35R C19 H23 N7 O2 c1cc2c(cc1....
10 5UT6 Kd = 57.3 uM 8MY C15 H13 N7 O c1cc(ccc1C....
11 5UT2 - 3YT C19 H23 N9 O c1cc(cc(c1....
12 5UT3 - IK1 C12 H11 N3 O2 S c1ccc(cc1)....
13 5UT1 - 7DZ C19 H23 F2 N5 O2 C[C@H]1C(=....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5UT4 Kd = 42 uM DQX C27 H28 F2 N6 O c1cc(c2c(c....
2 5USZ Kd = 106 nM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
3 6G3C - EKT C20 H25 F2 N5 O2 CC(C)CCN1c....
4 4FVR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 6XJK - V4D C17 H15 N7 O3 S c1cc(ccc1N....
6 5I4N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5UT5 - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
8 4FVQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 5UT0 - 35R C19 H23 N7 O2 c1cc2c(cc1....
10 5UT6 Kd = 57.3 uM 8MY C15 H13 N7 O c1cc(ccc1C....
11 5UT2 - 3YT C19 H23 N9 O c1cc(cc(c1....
12 5UT3 - IK1 C12 H11 N3 O2 S c1ccc(cc1)....
13 5UT1 - 7DZ C19 H23 F2 N5 O2 C[C@H]1C(=....
14 4WOV ic50 = 72 nM 3SM C19 H21 N7 O2 CNc1c2c(c3....
15 6NSL ic50 = 90 nM KZJ C23 H20 N8 O2 CNc1cc(nn2....
16 6NZP ic50 = 0.2 nM LB7 C20 H22 N8 O3 CNC(=O)c1c....
17 6NZF ic50 = 0.00092 uM L91 C19 H18 F N5 O3 S CNC(=O)c1c....
18 6NZE ic50 = 0.0013 uM L8Y C19 H17 F N6 O2 CNC(=O)c1c....
19 6NZQ ic50 = 0.3 nM LB4 C27 H26 F N7 O3 Cc1cc(ncc1....
20 5C03 Kd = 15 uM AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IK1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IK1 1 1
2 YDI 0.548387 0.636364
3 CFK 0.509091 0.952381
4 YDK 0.507246 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: IK1; Similar ligands found: 240
No: Ligand Similarity coefficient
1 8HH 0.9421
2 6TJ 0.9388
3 36I 0.9374
4 9KQ 0.9363
5 P9I 0.9347
6 5E1 0.9310
7 4F8 0.9251
8 5P3 0.9240
9 4RG 0.9237
10 509 0.9197
11 MMJ 0.9188
12 553 0.9167
13 AGI 0.9147
14 ZRL 0.9145
15 NU3 0.9127
16 7M5 0.9119
17 20D 0.9112
18 3JC 0.9097
19 DDC 0.9074
20 57D 0.9073
21 MR6 0.9070
22 1AV 0.9067
23 MBP 0.9060
24 5E2 0.9054
25 L3L 0.9051
26 7L4 0.9049
27 UN3 0.9035
28 5DN 0.9010
29 NAR 0.9005
30 697 0.9005
31 B4L 0.8996
32 NW1 0.8995
33 DFL 0.8994
34 F40 0.8991
35 AJD 0.8988
36 1V3 0.8981
37 FHI 0.8978
38 U14 0.8977
39 P4L 0.8974
40 TQ1 0.8973
41 1V1 0.8972
42 AKD 0.8971
43 HKK 0.8968
44 CMG 0.8960
45 WLH 0.8955
46 1V4 0.8955
47 3C3 0.8948
48 AVX 0.8945
49 H32 0.8944
50 YEX 0.8943
51 3D8 0.8933
52 O9Q 0.8930
53 6BD 0.8928
54 0SY 0.8926
55 V2Z 0.8922
56 X8E 0.8920
57 DFV 0.8919
58 4QX 0.8919
59 7M2 0.8916
60 RGK 0.8915
61 LU2 0.8915
62 NIF 0.8913
63 NKI 0.8908
64 7VF 0.8906
65 6DQ 0.8904
66 E9L 0.8903
67 SXX 0.8900
68 DNQ 0.8899
69 A73 0.8897
70 78P 0.8895
71 ROL 0.8894
72 3GX 0.8894
73 57U 0.8893
74 O9Z 0.8893
75 ZRK 0.8887
76 KMP 0.8886
77 3F4 0.8885
78 8G6 0.8882
79 O9T 0.8881
80 CNI 0.8879
81 5NN 0.8876
82 CWE 0.8876
83 6QT 0.8870
84 5KN 0.8870
85 DXK 0.8867
86 H2W 0.8865
87 4G2 0.8861
88 M3W 0.8859
89 BQ5 0.8858
90 SZ5 0.8858
91 47V 0.8858
92 3Q0 0.8858
93 9JT 0.8853
94 6XC 0.8850
95 4FF 0.8850
96 53X 0.8849
97 8M5 0.8846
98 6JM 0.8844
99 25F 0.8843
100 UAY 0.8843
101 3DE 0.8842
102 6BK 0.8842
103 W8L 0.8841
104 1Q4 0.8841
105 4K2 0.8840
106 9XZ 0.8834
107 7NU 0.8834
108 BZC 0.8831
109 CDJ 0.8830
110 UN4 0.8829
111 9CE 0.8826
112 Q4G 0.8821
113 HM5 0.8820
114 LR2 0.8819
115 IKY 0.8818
116 15Q 0.8814
117 WUB 0.8813
118 MR4 0.8809
119 BU7 0.8809
120 1X8 0.8808
121 6JO 0.8807
122 IQQ 0.8806
123 IDZ 0.8805
124 MR5 0.8804
125 3WK 0.8801
126 IDD 0.8798
127 VT3 0.8796
128 5F8 0.8795
129 LZ7 0.8795
130 AYS 0.8794
131 KWB 0.8789
132 U12 0.8788
133 MHB 0.8786
134 QUG 0.8786
135 2GD 0.8783
136 BBY 0.8782
137 5WT 0.8781
138 3WL 0.8780
139 MUR 0.8780
140 28A 0.8780
141 ELH 0.8779
142 5DE 0.8774
143 78Y 0.8773
144 HFT 0.8771
145 SNJ 0.8770
146 4R0 0.8770
147 NRA 0.8766
148 2LX 0.8758
149 AH3 0.8756
150 XEZ 0.8756
151 JF8 0.8752
152 HRD 0.8751
153 TH1 0.8751
154 A63 0.8747
155 QR2 0.8746
156 H35 0.8745
157 AH6 0.8740
158 5WM 0.8737
159 HH6 0.8736
160 AVA 0.8735
161 LJ3 0.8734
162 QUE 0.8734
163 1UZ 0.8728
164 196 0.8725
165 5E4 0.8724
166 CC6 0.8720
167 IRG 0.8719
168 K8W 0.8718
169 ZO0 0.8717
170 L5D 0.8717
171 3WO 0.8716
172 3WN 0.8716
173 041 0.8714
174 BHF 0.8713
175 6J3 0.8710
176 SAK 0.8706
177 S1D 0.8705
178 B21 0.8705
179 0LO 0.8701
180 IMK 0.8700
181 JSX 0.8698
182 2D2 0.8696
183 5FL 0.8691
184 AZZ 0.8691
185 1V8 0.8691
186 UM3 0.8690
187 EDZ 0.8690
188 VBC 0.8689
189 Q92 0.8687
190 108 0.8686
191 0H5 0.8686
192 4L2 0.8682
193 TVC 0.8681
194 IZA 0.8681
195 338 0.8678
196 2WU 0.8677
197 DT7 0.8675
198 JTF 0.8674
199 4ZF 0.8668
200 BJ4 0.8664
201 XEV 0.8661
202 U4J 0.8657
203 761 0.8654
204 FSE 0.8651
205 U19 0.8650
206 Q5M 0.8648
207 56N 0.8648
208 27M 0.8645
209 5E5 0.8644
210 QC1 0.8643
211 SGW 0.8639
212 B2T 0.8634
213 MNX 0.8634
214 4GU 0.8634
215 6JP 0.8632
216 5WW 0.8629
217 AUY 0.8629
218 VAR 0.8627
219 DX7 0.8626
220 BZE 0.8623
221 PIQ 0.8616
222 6ZW 0.8612
223 LUM 0.8610
224 OAI 0.8608
225 18E 0.8608
226 AV6 0.8602
227 NE2 0.8599
228 MUK 0.8591
229 FER 0.8585
230 S98 0.8584
231 GNV 0.8578
232 2GQ 0.8573
233 3Y7 0.8573
234 4AU 0.8573
235 Q9T 0.8571
236 91F 0.8570
237 CLI 0.8569
238 DH2 0.8544
239 F2W 0.8544
240 BUX 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5USZ; Ligand: SKE; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 5usz.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5LPB ADP 34.6021
2 4BCM T7Z 36.6782
3 3DAK ANP 36.6782
4 6F3G CJN 38.7543
5 5WNL STU 41.5225
6 1JPA ANP 45.3287
7 1JPA ANP 45.3287
8 1BYG STU 45.6835
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