Receptor
PDB id Resolution Class Description Source Keywords
6YVX 1.8 Å EC: 1.14.11.29 HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH BICYC HOMO SAPIENS OXIDOREDUCTASE NON-HEME DIOXYGENASE IRON 2-OXOGLUTARATE INDUCIBLE FACTOR HIF HIF PROLYL HYDROXYLASE DOMAIN 2 PHDOXYGENASE HYPOXIA DNA-BINDING METAL-BINDING TRANSCRIPTIHELIX-LOOP-HELIX-BETA DSBH FACIAL TRIAD CYTOPLASM TRANSCRIPTION/EPIGENETIC REGULATION SIGNALING DEVELOPMENTSTRUCTURE BETA-HYDROXYLATION TRANSCRIPTION ACTIVATOR/INHIUBL CONJUGATION POLYMORPHISM VITAMIN C ZINC-FINGER FAMIERYTHROCYTOSIS BREAST CANCER TRANSCRIPTION COMPLEX
Ref.: USE OF CYCLIC PEPTIDES TO INDUCE CRYSTALLIZATION: C WITH PROLYL HYDROXYLASE DOMAIN 2. SCI REP V. 10 21964 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:501;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
2JP A:502;
 Valid;
 none;
 submit data
244.246 C13 H12 N2 O3 c1ccc...
BCT A:503;
 Invalid;
 none;
 submit data
61.017 C H O3 C(=O)...
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: 2JP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2JP 1 1
2 PW8 0.538462 0.911111
3 SX2 0.45 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: 2JP; Similar ligands found: 141
No: Ligand Similarity coefficient
1 RKY 0.9498
2 00G 0.9340
3 A64 0.9329
4 F41 0.9302
5 OAQ 0.9277
6 88S 0.9252
7 08C 0.9231
8 F36 0.9223
9 QAD 0.9206
10 C0V 0.9145
11 0RB 0.9142
12 06R 0.9131
13 L43 0.9124
14 XAV 0.9092
15 KU1 0.9091
16 SAQ 0.9089
17 FNT 0.9085
18 BZH 0.9083
19 BXS 0.9069
20 LIT 0.9045
21 ENY 0.9043
22 97K 0.9040
23 K3T 0.9038
24 EBB 0.9034
25 TFX 0.9030
26 0RY 0.9025
27 4ZW 0.9021
28 5MX 0.9014
29 0XR 0.9011
30 856 0.9008
31 PW5 0.9001
32 UN9 0.9000
33 ESJ 0.8997
34 BGK 0.8981
35 5EZ 0.8971
36 7KE 0.8967
37 N5B 0.8966
38 K8Y 0.8958
39 JVD 0.8958
40 F91 0.8956
41 RF2 0.8956
42 4YE 0.8952
43 J1K 0.8946
44 Q92 0.8944
45 Z3R 0.8943
46 0RA 0.8942
47 35K 0.8942
48 1VG 0.8939
49 H0V 0.8922
50 OYQ 0.8919
51 GN5 0.8917
52 G2V 0.8912
53 68C 0.8896
54 G30 0.8889
55 D87 0.8888
56 TVC 0.8884
57 9RK 0.8883
58 HTK 0.8883
59 9PP 0.8882
60 9X0 0.8882
61 UMP 0.8880
62 86B 0.8879
63 1Q2 0.8877
64 55H 0.8876
65 HPX 0.8873
66 A63 0.8855
67 L02 0.8851
68 6FX 0.8850
69 PB2 0.8847
70 M16 0.8846
71 4HG 0.8846
72 122 0.8838
73 BMZ 0.8838
74 CR4 0.8838
75 F38 0.8832
76 5HG 0.8832
77 GJW 0.8831
78 KWK 0.8827
79 120 0.8826
80 7SB 0.8826
81 1GO 0.8819
82 72H 0.8817
83 801 0.8812
84 IXG 0.8804
85 Q2S 0.8792
86 0DJ 0.8783
87 ALJ 0.8779
88 MT6 0.8777
89 M29 0.8776
90 OT4 0.8774
91 RYJ 0.8760
92 NZ4 0.8759
93 LWA 0.8755
94 NVS 0.8750
95 HDI 0.8749
96 OSY 0.8749
97 KWD 0.8749
98 HPK 0.8745
99 A9E 0.8743
100 TRP GLY 0.8742
101 3O5 0.8741
102 KWV 0.8739
103 VFJ 0.8732
104 3Q0 0.8730
105 A8D 0.8729
106 K4T 0.8729
107 GJE 0.8725
108 VGV 0.8715
109 23M 0.8714
110 MBT 0.8711
111 TEF 0.8701
112 JCL 0.8701
113 4VC 0.8698
114 3NB 0.8690
115 GVI 0.8686
116 M62 0.8682
117 6DH 0.8682
118 576 0.8680
119 D26 0.8680
120 5UN 0.8674
121 BMC 0.8669
122 WG8 0.8668
123 IGP 0.8659
124 A05 0.8650
125 WF4 0.8650
126 JYN 0.8643
127 N9M 0.8635
128 32F 0.8631
129 SJK 0.8627
130 LC1 0.8613
131 ZUF 0.8610
132 5SJ 0.8605
133 41L 0.8603
134 CT0 0.8601
135 124 0.8597
136 S6I 0.8591
137 SJR 0.8587
138 J2N 0.8560
139 A9B 0.8557
140 D8W 0.8535
141 S38 0.8516
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
APoc FAQ
Feedback