Receptor
PDB id Resolution Class Description Source Keywords
2G1M 2.2 Å EC: 1.14.11.29 CELLULAR OXYGEN SENSING: CRYSTAL STRUCTURE OF HYPOXIA-INDUCI PROLYL HYDROXYLASE (PHD2) HOMO SAPIENS PHD2 HIF DSBH OXYGENASE TRANSCRIPTION HYPOXIA 2-OXOGLUPROLYL HYDROXYLASE HYDROXYLASE ELGN HPH SM-20 TRANSCRIACTIVATOR INHIBITOR OXIDOREDUCTASE
Ref.: CELLULAR OXYGEN SENSING: CRYSTAL STRUCTURE OF HYPOXIA-INDUCIBLE FACTOR PROLYL HYDROXYLASE (PHD2). PROC.NATL.ACAD.SCI.USA V. 103 9814 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HG A:701;
 Valid;
 none;
 submit data
372.115 C12 H9 I N2 O4 c1cc2...
FE2 A:600;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NMQ 1.58 Å EC: 1.14.11.29 HYPOXIA-INDUCIBLE FACTOR (HIF) PROLYL HYDROXYLASE 2 (PHD2) I WITH THE CARBOXAMIDE ANALOG JNJ43058171 HOMO SAPIENS PHD2 HYPOXIA-INDUCIBLE FACTOR PROLYL HYDROXYLASE IRON-CONTENZYME CINNOLINE OXIDOREDUCTASE
Ref.: BEYOND TRADITIONAL STRUCTURE-BASED DRUG DESIGN: THE IRON COMPLEXATION, STRAIN, AND WATER IN THE BINDING INHIBITORS FOR HYPOXIA-INDUCIBLE FACTOR PROLYL HYDR 2. ACS OMEGA V. 4 6703 2019
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
27 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6QGV ic50 = 0.127 uM J2H C30 H28 N6 O2 Cc1cccnc1C....
2 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
3 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
4 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 6NMQ ic50 = 0.00000001 M KU1 C11 H9 N3 O4 c1ccc2c(c1....
6 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
9 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 6YW0 - 2JP C13 H12 N2 O3 c1ccc2cnc(....
11 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
12 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
13 5OX6 ic50 = 0.029 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
14 6YVZ - PW8 C13 H11 Br N2 O3 c1cc2cnc(c....
15 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
17 6YVW - PW5 C11 H13 Br N2 O3 Cc1cc(nc(c....
18 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
19 6ST3 ic50 = 0.256 uM LUW C21 H17 N5 O3 c1ccc(cc1)....
20 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
21 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
22 6YVX - 2JP C13 H12 N2 O3 c1ccc2cnc(....
23 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
24 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
25 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
26 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
27 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4HG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4HG 1 1
2 UN9 0.432836 0.925926
Similar Ligands (3D)
Ligand no: 1; Ligand: 4HG; Similar ligands found: 276
No: Ligand Similarity coefficient
1 KU1 0.9739
2 FNT 0.9426
3 RKY 0.9285
4 QNM 0.9270
5 OQR 0.9156
6 TCR 0.9153
7 B2E 0.9142
8 68C 0.9137
9 KMP 0.9127
10 C0V 0.9116
11 ADL 0.9113
12 4AU 0.9101
13 272 0.9095
14 DX2 0.9089
15 19E 0.9086
16 BXS 0.9084
17 NOM 0.9073
18 856 0.9068
19 3WL 0.9064
20 RHN 0.9054
21 OAL 0.9053
22 NRA 0.9051
23 QUE 0.9047
24 YE7 0.9029
25 SJK 0.9011
26 II4 0.9009
27 T21 0.9009
28 J1K 0.9003
29 AQN 0.8990
30 LIG 0.8990
31 OAQ 0.8988
32 0LA 0.8986
33 4CN 0.8983
34 1DR 0.8982
35 RGK 0.8960
36 GEN 0.8955
37 34L 0.8954
38 1XS 0.8952
39 1EL 0.8948
40 WDW 0.8947
41 OUA 0.8942
42 SDN 0.8942
43 B06 0.8940
44 6BK 0.8939
45 6FX 0.8937
46 Q2S 0.8934
47 TVC 0.8934
48 A05 0.8927
49 LUM 0.8926
50 JVD 0.8923
51 GJW 0.8922
52 20D 0.8922
53 A73 0.8920
54 RPN 0.8919
55 DFL 0.8918
56 AGI 0.8916
57 BL4 0.8916
58 MT6 0.8911
59 KWV 0.8907
60 MRI 0.8906
61 ZW2 0.8905
62 18E 0.8898
63 1CE 0.8896
64 97K 0.8892
65 124 0.8891
66 1V3 0.8889
67 39Z 0.8888
68 HUL 0.8887
69 OUG 0.8884
70 AP6 0.8883
71 CUE 0.8881
72 0NJ 0.8880
73 O9Z 0.8880
74 8SK 0.8880
75 0MB 0.8878
76 CDJ 0.8878
77 F40 0.8877
78 JWS 0.8874
79 O9T 0.8872
80 E9L 0.8866
81 AO 0.8865
82 Q92 0.8861
83 ALJ 0.8861
84 HRM 0.8860
85 IQZ 0.8859
86 88X 0.8858
87 DX7 0.8857
88 7G2 0.8857
89 Q7U 0.8857
90 801 0.8855
91 1V8 0.8853
92 JRO 0.8850
93 LU2 0.8848
94 NEU 0.8848
95 K8W 0.8847
96 5XL 0.8847
97 W8L 0.8846
98 2JP 0.8846
99 TVZ 0.8844
100 35K 0.8838
101 0SX 0.8838
102 52F 0.8835
103 H2W 0.8828
104 Z25 0.8826
105 M3W 0.8826
106 F91 0.8826
107 PW8 0.8825
108 SNJ 0.8824
109 WG8 0.8820
110 4UM 0.8819
111 MYU 0.8818
112 25F 0.8816
113 IDZ 0.8812
114 6JM 0.8811
115 WLH 0.8810
116 SU9 0.8809
117 NIF 0.8807
118 907 0.8804
119 PIQ 0.8804
120 0RB 0.8802
121 1V4 0.8800
122 802 0.8799
123 1AJ 0.8798
124 A63 0.8795
125 08C 0.8795
126 L07 0.8794
127 PRL 0.8793
128 D26 0.8792
129 2QU 0.8792
130 CR4 0.8791
131 ESJ 0.8791
132 HWB 0.8791
133 QAD 0.8788
134 5M2 0.8787
135 1V1 0.8786
136 OT4 0.8784
137 27F 0.8784
138 BMZ 0.8783
139 122 0.8783
140 YZ9 0.8781
141 7LU 0.8780
142 CZ0 0.8777
143 BUX 0.8773
144 334 0.8770
145 5NN 0.8769
146 AZN 0.8768
147 P34 0.8763
148 NAR 0.8760
149 57D 0.8758
150 HH6 0.8758
151 3F4 0.8757
152 9ME 0.8754
153 K4T 0.8753
154 Z3R 0.8752
155 28A 0.8751
156 39R 0.8748
157 2LW 0.8745
158 VT3 0.8745
159 EQU 0.8745
160 E3U 0.8744
161 1HR 0.8742
162 6JP 0.8741
163 YE6 0.8741
164 PMM 0.8740
165 A8D 0.8738
166 MBT 0.8734
167 1R5 0.8731
168 FX5 0.8731
169 LFN 0.8731
170 AJG 0.8726
171 U14 0.8724
172 YEX 0.8723
173 EMO 0.8723
174 SZ5 0.8721
175 JCQ 0.8721
176 0UL 0.8720
177 5MX 0.8717
178 1UZ 0.8717
179 1FE 0.8716
180 T5J 0.8716
181 120 0.8716
182 D25 0.8715
183 3JC 0.8711
184 5WW 0.8704
185 CC6 0.8704
186 BBP 0.8700
187 3N0 0.8699
188 GNV 0.8699
189 K3D 0.8697
190 1SF 0.8697
191 OLU 0.8696
192 6JO 0.8691
193 40N 0.8690
194 HRD 0.8687
195 9KZ 0.8685
196 KCH 0.8682
197 E6Q 0.8681
198 BER 0.8680
199 U4J 0.8680
200 28B 0.8679
201 6F3 0.8673
202 DT7 0.8673
203 6QT 0.8671
204 X0T 0.8669
205 AV6 0.8668
206 79X 0.8668
207 K7H 0.8667
208 6ZE 0.8665
209 5C1 0.8663
210 BRY 0.8663
211 5WT 0.8662
212 PB2 0.8653
213 A9B 0.8652
214 7PS 0.8651
215 5IU 0.8650
216 X8E 0.8648
217 C09 0.8647
218 AX1 0.8647
219 64F 0.8638
220 8Y7 0.8634
221 6DQ 0.8631
222 2QV 0.8631
223 EES 0.8629
224 4B8 0.8628
225 EST 0.8627
226 P4L 0.8627
227 1HP 0.8627
228 MYC 0.8624
229 EZL 0.8622
230 DDC 0.8619
231 62D 0.8617
232 1V0 0.8615
233 BIT 0.8614
234 GVI 0.8614
235 NZ4 0.8612
236 NFZ 0.8611
237 CWE 0.8610
238 RF2 0.8610
239 IXM 0.8608
240 0K7 0.8606
241 M1D 0.8602
242 AV7 0.8598
243 2GQ 0.8597
244 2J1 0.8596
245 Q4G 0.8595
246 1TJ 0.8594
247 5ER 0.8594
248 AJ1 0.8592
249 3GX 0.8591
250 E1K 0.8588
251 UN3 0.8587
252 5VU 0.8585
253 K74 0.8581
254 MMJ 0.8580
255 DEH 0.8572
256 QUG 0.8572
257 LC1 0.8568
258 0DF 0.8567
259 2UD 0.8566
260 D8Q 0.8564
261 ESL 0.8561
262 5EZ 0.8558
263 AH6 0.8558
264 RDT 0.8555
265 MQR 0.8553
266 3D3 0.8552
267 NPS 0.8550
268 FSU 0.8548
269 338 0.8547
270 9X0 0.8546
271 SGW 0.8543
272 TRP 0.8535
273 57U 0.8525
274 SAQ 0.8522
275 X2L 0.8521
276 JF5 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NMQ; Ligand: KU1; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 6nmq.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6KUN AKG 4.69484
2 6KUN AKG 4.69484
3 6TTN OGA 5.6338
4 4J25 OGA 38.9671
5 4J25 OGA 38.9671
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