-->
Receptor
PDB id Resolution Class Description Source Keywords
4O3F 2.11 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF MOUSE PGK1 3PG AND TERAZOSIN(TZN) TERNA MUS MUSCULUS ENZYME-DRUG COMPLEX TRANSFERASE-TRANSFERASE ACTIVATOR COMPL
Ref.: TERAZOSIN ACTIVATES PGK1 AND HSP90 TO PROMOTE STRES RESISTANCE. NAT.CHEM.BIOL. V. 11 19 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TZN A:501;
Valid;
none;
Kd = 2.78 uM
387.433 C19 H25 N5 O4 COc1c...
3PG A:502;
Valid;
none;
submit data
186.057 C3 H7 O7 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O33 2.1 Å EC: 2.7.2.3 CRYSTAL STRUCTURE OF HUMAN PGK1 3PG AND TERAZOSIN(TZN) TERNA HOMO SAPIENS ENZYME-DRUG COMPLEX TRANSFERASE-TRANSFERASE ACTIVITOR COMPLTRANSFERASE-TRANSFERASE ACTIVATOR COMPLEX
Ref.: TERAZOSIN ACTIVATES PGK1 AND HSP90 TO PROMOTE STRES RESISTANCE. NAT.CHEM.BIOL. V. 11 19 2015
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2WZC - ALF ADP 3PG n/a n/a
3 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
5 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
7 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
8 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
15 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 2WZD - AF3 ADP 3PG n/a n/a
18 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
19 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
20 2YBE - LA8 ALF 3PG n/a n/a
21 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
22 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
23 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
2 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
3 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 2WZC - ALF ADP 3PG n/a n/a
5 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
9 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
10 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
12 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
17 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 2WZD - AF3 ADP 3PG n/a n/a
20 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
21 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
22 2YBE - LA8 ALF 3PG n/a n/a
23 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
24 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
25 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 13PK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 16PK - BIS C15 H22 F4 N5 O12 P3 c1nc(c2c(n....
3 1QPG - MAP C10 H16 Mg N6 O12 P3 c1nc(c2c(n....
4 3PGK - 3PG C3 H7 O7 P C([C@H](C(....
5 2CUN - 3PG C3 H7 O7 P C([C@H](C(....
6 5O7D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2WZC - ALF ADP 3PG n/a n/a
8 5M3U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1HDI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2XE7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 3C3B - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
12 4O3F Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
13 3C3A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 1KF0 Kd = 2.8 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
15 5M1R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2ZGV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 2WZB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1VJD Kd = 0.286 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 3C3C - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
20 5MXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1VJC Kd = 0.263 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 2WZD - AF3 ADP 3PG n/a n/a
23 3C39 - 3PG C3 H7 O7 P C([C@H](C(....
24 2XE8 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
25 2YBE - LA8 ALF 3PG n/a n/a
26 2XE6 - 3PG C3 H7 O7 P C([C@H](C(....
27 4O33 Kd = 2.78 uM TZN C19 H25 N5 O4 COc1cc2c(c....
28 5M6Z - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 2P9T - 3PG C3 H7 O7 P C([C@H](C(....
30 1VPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
31 1PHP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 3ZLB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TZN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TZN 1 1
2 XRA 0.593023 0.970588
Ligand no: 2; Ligand: 3PG; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 3PG 1 1
2 DEZ 0.575758 0.941176
3 DER 0.575758 0.941176
4 SEP 0.515152 0.74359
5 4TP 0.5 0.780488
6 PA5 0.486486 0.941176
7 R10 0.486486 0.941176
8 DG2 0.485714 0.909091
9 LG6 0.461538 0.941176
10 6PG 0.461538 0.941176
11 HG3 0.451613 0.9375
12 1GP 0.4375 0.852941
13 G3P 0.4375 0.852941
14 PGA 0.433333 0.90625
15 DXP 0.432432 0.911765
16 GOS 0.424242 0.857143
17 M2P 0.424242 0.857143
18 G3H 0.411765 0.9375
19 5SP 0.410256 0.837838
20 D5X 0.410256 0.941176
21 HMS 0.410256 0.837838
22 5RP 0.410256 0.837838
23 0V5 0.40625 0.727273
24 PEQ 0.40625 0.727273
25 RUB 0.4 0.885714
26 XBP 0.4 0.885714
27 RES 0.4 0.659574
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O33; Ligand: TZN; Similar sites found with APoc: 74
This union binding pocket(no: 1) in the query (biounit: 4o33.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 5J6Y BGC 1.06383
3 5J6Y GLC 1.06383
4 1QMG DMV 1.43885
5 5BSZ THM 1.6
6 1H5R G1P 1.70648
7 5U61 7WG 1.7301
8 1ZGS XMM 1.91847
9 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 1.96721
10 2VVG ADP 2
11 5W75 GDP 2.04082
12 3GD8 GOL 2.24215
13 3K5I AIR 2.48139
14 2FN1 SAL 2.8777
15 4XDZ 40E 2.91545
16 1FDJ 13P 3.0303
17 1KNM LAT 3.07692
18 6AYU F6P 3.17003
19 4GN8 ASO 3.34448
20 4ZNO SUC 3.58209
21 3A8U PLP 3.59712
22 6F5W KG1 4.06504
23 2Y65 ADP 4.10959
24 5W7Q GDP 4.28954
25 1UKG MMA 4.36508
26 1Q8S MAN MMA 4.36508
27 1Q8O MAN MMA 4.36508
28 4M5P MLA 4.6683
29 1VBO MAN MAN MAN 4.69799
30 3U6K GDP 4.82234
31 4G5G GDP 4.82234
32 4PC3 GDP 4.82234
33 1D8T GDP 4.83461
34 2AWN ADP 5.24934
35 3G89 SAM 5.62249
36 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 5.69106
37 2GUD BMA 5.7377
38 2GUE NAG 5.7377
39 2GUD MAN 5.7377
40 2HYR BGC GLC 5.7377
41 2GUC MAN 5.7377
42 2NU5 NAG 5.7377
43 2NUO BGC 5.7377
44 2HYQ MAN MAN 5.7377
45 1LVL NAD 5.7554
46 1BG2 ADP 5.84615
47 2CBZ ATP 5.90717
48 2Z48 A2G 5.9952
49 3P48 DUP 6.12245
50 4G9N NGA 6.29371
51 4E03 ADP 6.31068
52 5LVP ATP 6.43087
53 2PZ8 APC 6.69014
54 5D63 FUC GLA GLA 6.82594
55 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 6.89655
56 5TQZ GLC 7.33333
57 1C3M MAN MAN 7.48299
58 5XFH NAG MAN BMA MAN NAG GAL 7.58621
59 3L4N GSH 7.87402
60 1V59 NAD 8.39329
61 1XP8 AGS 8.46994
62 1JG3 ADN 8.93617
63 1XXR MAN 9.31677
64 3HRD NIO 9.375
65 5JBE MAL 9.83213
66 2NSJ C2R 10.0592
67 3IWD M2T 10.2941
68 3P13 RIP 10.4167
69 5BSH PRO 10.8303
70 2X2T GAL NGA 11.7647
71 5W6Y TRP 12.6582
72 3GFS FMN 13.2184
73 4UP3 NDP 15.9236
74 6FLZ MMA 15.9722
Pocket No.: 2; Query (leader) PDB : 4O33; Ligand: 3PG; Similar sites found with APoc: 74
This union binding pocket(no: 2) in the query (biounit: 4o33.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 5J6Y BGC 1.06383
3 5J6Y GLC 1.06383
4 1QMG DMV 1.43885
5 5BSZ THM 1.6
6 1H5R G1P 1.70648
7 5U61 7WG 1.7301
8 1ZGS XMM 1.91847
9 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 1.96721
10 2VVG ADP 2
11 5W75 GDP 2.04082
12 3GD8 GOL 2.24215
13 3K5I AIR 2.48139
14 2FN1 SAL 2.8777
15 4XDZ 40E 2.91545
16 1FDJ 13P 3.0303
17 1KNM LAT 3.07692
18 6AYU F6P 3.17003
19 4GN8 ASO 3.34448
20 4ZNO SUC 3.58209
21 3A8U PLP 3.59712
22 6F5W KG1 4.06504
23 2Y65 ADP 4.10959
24 5W7Q GDP 4.28954
25 1UKG MMA 4.36508
26 1Q8S MAN MMA 4.36508
27 1Q8O MAN MMA 4.36508
28 4M5P MLA 4.6683
29 1VBO MAN MAN MAN 4.69799
30 3U6K GDP 4.82234
31 4G5G GDP 4.82234
32 4PC3 GDP 4.82234
33 1D8T GDP 4.83461
34 2AWN ADP 5.24934
35 3G89 SAM 5.62249
36 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 5.69106
37 2GUD BMA 5.7377
38 2GUE NAG 5.7377
39 2GUD MAN 5.7377
40 2HYR BGC GLC 5.7377
41 2GUC MAN 5.7377
42 2NU5 NAG 5.7377
43 2NUO BGC 5.7377
44 2HYQ MAN MAN 5.7377
45 1LVL NAD 5.7554
46 1BG2 ADP 5.84615
47 2CBZ ATP 5.90717
48 2Z48 A2G 5.9952
49 3P48 DUP 6.12245
50 4G9N NGA 6.29371
51 4E03 ADP 6.31068
52 5LVP ATP 6.43087
53 2PZ8 APC 6.69014
54 5D63 FUC GLA GLA 6.82594
55 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 6.89655
56 5TQZ GLC 7.33333
57 1C3M MAN MAN 7.48299
58 5XFH NAG MAN BMA MAN NAG GAL 7.58621
59 3L4N GSH 7.87402
60 1V59 NAD 8.39329
61 1XP8 AGS 8.46994
62 1JG3 ADN 8.93617
63 1XXR MAN 9.31677
64 3HRD NIO 9.375
65 5JBE MAL 9.83213
66 2NSJ C2R 10.0592
67 3IWD M2T 10.2941
68 3P13 RIP 10.4167
69 5BSH PRO 10.8303
70 2X2T GAL NGA 11.7647
71 5W6Y TRP 12.6582
72 3GFS FMN 13.2184
73 4UP3 NDP 15.9236
74 6FLZ MMA 15.9722
APoc FAQ
Feedback