Receptor
PDB id Resolution Class Description Source Keywords
4BQY 1.53 Å EC: 1.14.11.- HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH FE(II AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]ALANINE HOMO SAPIENS OXIDOREDUCTASE 2-OXOGLUTARATE DIOXYGENASE EGLN OXYGENASEHYPOXIA DNA-BINDING METAL-BINDING TRANSCRIPTION DSBH FTRIAD ASPARAGINYL/ ASPARTYL HYDROXYLASE TRANSCRIPTION ANDEPIGENETIC REGULATION SIGNALING DEVELOPMENT CELL STRUCTUANKYRIN REPEAT DOMAIN ARD BETA-HYDROXYLATION TRANSCRIPTIACTIVATOR/INHIBITOR PHOSPHORYLATION S-NITROSYLATION
Ref.: SELECTIVE SMALL MOLECULE PROBES FOR THE HYPOXIA IND FACTOR (HIF) PROLYL HYDROXYLASES. ACS CHEM.BIOL. V. 8 1488 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:501;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
FNT A:601;
Valid;
none;
submit data
294.69 C13 H11 Cl N2 O4 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BQY 1.53 Å EC: 1.14.11.- HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH FE(II AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]ALANINE HOMO SAPIENS OXIDOREDUCTASE 2-OXOGLUTARATE DIOXYGENASE EGLN OXYGENASEHYPOXIA DNA-BINDING METAL-BINDING TRANSCRIPTION DSBH FTRIAD ASPARAGINYL/ ASPARTYL HYDROXYLASE TRANSCRIPTION ANDEPIGENETIC REGULATION SIGNALING DEVELOPMENT CELL STRUCTUANKYRIN REPEAT DOMAIN ARD BETA-HYDROXYLATION TRANSCRIPTIACTIVATOR/INHIBITOR PHOSPHORYLATION S-NITROSYLATION
Ref.: SELECTIVE SMALL MOLECULE PROBES FOR THE HYPOXIA IND FACTOR (HIF) PROLYL HYDROXYLASES. ACS CHEM.BIOL. V. 8 1488 2013
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
2 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
3 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
4 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
6 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
7 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
8 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
9 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
10 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
11 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
12 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
13 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
14 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
15 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
2 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
3 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
4 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
6 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
7 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
9 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
11 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
12 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
13 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
14 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
15 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
17 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
18 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
2 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
3 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
4 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
6 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
7 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
9 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
10 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
11 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
12 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
13 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
14 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
15 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
17 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
18 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FNT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FNT 1 1
2 UN9 0.590164 0.87037
3 8NN 0.518987 0.839286
4 93W 0.518987 0.839286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BQY; Ligand: FNT; Similar sites found: 112
This union binding pocket(no: 1) in the query (biounit: 4bqy.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4H2V AMP 0.004668 0.40802 1.5873
2 2A1L PCW 0.02405 0.40069 1.5873
3 5EW9 5VC 0.01196 0.44344 1.98413
4 5IVE 6E8 0.002574 0.43175 1.98413
5 2YNE NHW 0.03033 0.41158 1.98413
6 2YNE YNE 0.03033 0.41158 1.98413
7 3B6R ADP 0.001566 0.41149 1.98413
8 4BVA T3 0.01338 0.40879 1.98413
9 3E2M E2M 0.008555 0.40165 2.16216
10 4QAC KK3 0.003849 0.41336 2.30415
11 4QM9 CYS 0.0001802 0.40908 2.31214
12 4P8K 38C 0.004297 0.44777 2.38095
13 4WHZ 3NL 0.00325 0.44385 2.38095
14 4P8K FAD 0.009753 0.42999 2.38095
15 4WOE ADP 0.004339 0.41444 2.38095
16 1VJY 460 0.007497 0.41243 2.38095
17 1U6R ADP 0.002928 0.40573 2.38095
18 3RGA LSB 0.002509 0.40328 2.4735
19 2CM4 RCL 0.006839 0.40094 2.66667
20 4XCB HY0 0.000001583 0.56545 2.77778
21 4XCB AKG 0.00000002216 0.53654 2.77778
22 3KV5 OGA 0.00008962 0.53415 2.77778
23 4QXB OGA 0.00003009 0.44968 2.77778
24 1DRY AKG 0.0008404 0.44866 2.77778
25 1DRY AAG 0.0008404 0.44866 2.77778
26 1OIJ AKG 0.000001565 0.44369 2.77778
27 1IF7 SBR 0.03879 0.41406 2.77778
28 3IX8 TX3 0.009564 0.40103 2.89017
29 1GT4 UNA 0.00234 0.40488 3.14465
30 1GP6 SIN 0.00007388 0.49097 3.1746
31 1GP6 DH2 0.00007388 0.49097 3.1746
32 1GP6 QUE 0.0000819 0.49097 3.1746
33 4B0T ADP 0.005047 0.41159 3.1746
34 5BVE 4VG 0.02655 0.40904 3.1746
35 2XMY CDK 0.0311 0.40758 3.1746
36 2WBP SIN 0.005508 0.40669 3.1746
37 2WBP ZZU 0.005508 0.40669 3.1746
38 3PUA OGA 0.000008913 0.44268 3.57143
39 3D91 REM 0.0361 0.40381 3.57143
40 3PUR 2HG 0.00008667 0.53246 3.96825
41 5LUN ARG 0.00002642 0.51232 3.96825
42 5LUN OGA 0.0000005575 0.50471 3.96825
43 5M0T AKG 0.003375 0.45186 3.96825
44 3OPT AKG 0.0108 0.42153 3.96825
45 3AGC RCC 0.006013 0.41129 3.96825
46 4CQE CQE 0.004667 0.40802 3.96825
47 1T27 PCW 0.0189 0.40469 3.96825
48 3N9P OGA 0.00006685 0.40452 3.96825
49 3N9Q OGA 0.00009691 0.40121 3.96825
50 3N9O OGA 0.00009765 0.40107 3.96825
51 2A1X AKG 0.0000005756 0.4389 4.36508
52 4OYA 1VE 0.02663 0.41087 4.36508
53 3VQ2 LP4 LP5 MYR DAO 0.0206 0.40296 4.36508
54 3NW7 LGV 0.02459 0.4011 4.36508
55 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0002208 0.45657 4.42478
56 1IIU RTL 0.005294 0.40569 4.5977
57 3MTX PGT 0.002806 0.43144 4.63576
58 2ZHL NAG GAL GAL NAG 0.009359 0.41096 4.72973
59 5IXG OTP 0.01992 0.40622 4.73373
60 3QCQ 3Q0 0.001135 0.48813 4.7619
61 4XAC AKG 0.000002616 0.46577 4.7619
62 5EPA AKG 0.00001482 0.4574 4.7619
63 1OUK 084 0.03079 0.42253 4.7619
64 4LOO SB4 0.003499 0.40088 4.7619
65 5IQT AKG 0.00001591 0.51056 5.15873
66 5IQT 6CU 0.00002653 0.50808 5.15873
67 4NM5 ADP 0.00644 0.40378 5.15873
68 1KGI T4A 0.002695 0.42173 5.51181
69 1OS7 AKG 0.0003298 0.4549 5.55556
70 1OS7 TAU 0.0003298 0.4549 5.55556
71 1UNB PN1 0.0281 0.42577 5.55556
72 1UNB AKG 0.02816 0.42328 5.55556
73 4U0W 16G 0.003621 0.40228 5.69106
74 1ODM ASV 0.00002901 0.50852 5.95238
75 3L9R L9Q 0.01593 0.4001 5.95238
76 3H7J PPY 0.0001478 0.44619 6.17284
77 3W21 AKG 0.0000001507 0.47284 6.34921
78 4BG4 ADP 0.003607 0.4182 6.34921
79 3FW4 CAQ 0.006178 0.40778 6.74157
80 5W4W 9WG 0.009861 0.40458 6.74603
81 5I0U DCY 0.00005753 0.44995 7
82 5F3I 5UJ 0.009055 0.42792 7.14286
83 3GC8 B45 0.003924 0.41123 7.14286
84 1WUB OTP 0.01812 0.40554 7.30337
85 2AG4 OLA 0.008067 0.4318 7.31707
86 2AG4 LP3 0.01838 0.41676 7.31707
87 3TAY MN0 0.001432 0.43529 7.36196
88 2GC0 PAN 0.001265 0.42011 7.44681
89 3SCM LGN 0.03009 0.40376 8.08081
90 5HCY 60D 0.00337 0.4393 8.33333
91 1SN0 T44 0.001497 0.40307 8.46154
92 4MNS 2AX 0.004891 0.43645 8.80503
93 2JIG PD2 0.0000003706 0.51721 9.375
94 5C3R HMU 0.00001015 0.53079 9.52381
95 5C3R AKG 0.00001015 0.53079 9.52381
96 1DZK PRZ 0.003293 0.4239 9.55414
97 1N5S ADL 0.001377 0.41503 9.82143
98 2FCU AKG 0.0000128 0.44418 9.92064
99 2RDQ AKG 0.001474 0.42935 10.3175
100 5JSP DQY 0.0001726 0.41012 10.4478
101 4M26 AKG 0.0001248 0.41245 10.7143
102 5C5T AKG 0.00000006872 0.53274 11.4035
103 2Z77 HE7 0.01046 0.40213 11.5108
104 5TFZ 7BC 0.00008269 0.42895 12
105 3ACL 3F1 0.0009071 0.42161 12.3016
106 2FTB OLA 0.01137 0.40784 12.8
107 1QY1 PRZ 0.0002528 0.46193 13.7931
108 5ML3 DL3 0.006499 0.42104 14.7651
109 3KV4 OGA 0.0002198 0.40384 17.0635
110 5HV0 AKG 0.0000007784 0.531 23.0415
111 1MDC PLM 0.003436 0.41548 25
112 4J25 OGA 0.000000002632 0.55273 42.3581
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