Receptor
PDB id Resolution Class Description Source Keywords
5FPD 1.97 Å EC: 3.-.-.- STRUCTURE OF HEAT SHOCK-RELATED 70KDA PROTEIN 2 WITH SMALL-M LIGAND PYRAZINE-2-CARBOXAMIDE (AT513) IN AN ALTERNATE BINDI HOMO SAPIENS HEAT SHOCK-RELATED PROTEIN HEAT SHOCK CHAPERONE HSP70 HSPROTEIN-LIGAND COMPLEX FRAGMENT SCREENING ALTERNATE BINDIAT513.
Ref.: DETECTION OF SECONDARY BINDING SITES IN PROTEINS US FRAGMENT SCREENING. PROC.NATL.ACAD.SCI.USA V. 112 15910 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PZA A:1385;
B:1385;
Valid;
Valid;
none;
none;
submit data
123.113 C5 H5 N3 O c1cnc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FPE 1.96 Å EC: 3.-.-.- STRUCTURE OF HEAT SHOCK-RELATED 70KDA PROTEIN 2 WITH SMALL- MOLECULE LIGAND 1H-1,2,4-TRIAZOL-3-AMINE (AT485) IN AN A LTERNATE BINDING SITE. HOMO SAPIENS HEAT SHOCK-RELATED PROTEIN HEAT SHOCK CHAPERONE HSP70 HSPROTEIN-LIGAND COMPLEX FRAGMENT SCREENING ALTERNATE BINDIAT485.
Ref.: DETECTION OF SECONDARY BINDING SITES IN PROTEINS US FRAGMENT SCREENING. PROC.NATL.ACAD.SCI.USA V. 112 15910 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
2 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
3 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
70% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5EY4 Kd = 0.75 mM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.78 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3LDP Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
5 5F2R Kd = 0.052 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.15 uM 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.27 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3LDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5F0X - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
11 3IUC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 3GDQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3JXU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 6G3R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
21 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 6B1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
30 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 6B1N - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
36 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
39 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
42 6B1M - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
43 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
46 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
47 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
49 3FE1 - ADP MG n/a n/a
50 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
52 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
53 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
54 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
55 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
56 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
57 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
58 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
59 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
60 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
61 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
62 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
63 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
64 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
65 6EOE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
66 6EOF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
67 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 5EY4 Kd = 0.75 mM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.78 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3LDP Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
5 5F2R Kd = 0.052 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.15 uM 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.27 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3LDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5F0X - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
11 3IUC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 3GDQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3JXU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 6G3R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 2V7Y - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
28 6B1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
31 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
33 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6B1N - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
37 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
40 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
43 6B1M - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
44 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
47 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
48 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
50 6ASY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
51 3FE1 - ADP MG n/a n/a
52 4GNI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 4JN4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
54 4JNE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
55 5OBY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
56 5OBW - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
57 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
60 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
61 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
62 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
63 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
64 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
65 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
66 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
67 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
68 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
69 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
71 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
72 5OBV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
73 5OBU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
74 6EOE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 6EOF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
76 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
77 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PZA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PZA 1 1
2 VGL 0.6 0.607143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FPE; Ligand: 3TR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5fpe.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FPE; Ligand: 3TR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fpe.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5FPE; Ligand: 3TR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5fpe.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5FPE; Ligand: 3TR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5fpe.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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