Receptor
PDB id Resolution Class Description Source Keywords
5FPN 1.96 Å NON-ENZYME: OTHER STRUCTURE OF HEAT SHOCK-RELATED 70KDA PROTEIN 2 WITH SMALL- MOLECULE LIGAND 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ( AT9084) IN AN ALTERNATE BINDING SITE. HOMO SAPIENS SIGNALING PROTEIN HEAT SHOCK CHAPERONE HSP70 HSPA2 PROTEIN-LIGAND COMPLEX FRAGMENT SCREENING ALTERNATE BINDIAT9084.
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
KYD A:1386;
B:1385;
B:1386;
A:1385;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
140.14 C6 H8 N2 O2 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FPN 1.96 Å NON-ENZYME: OTHER STRUCTURE OF HEAT SHOCK-RELATED 70KDA PROTEIN 2 WITH SMALL- MOLECULE LIGAND 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ( AT9084) IN AN ALTERNATE BINDING SITE. HOMO SAPIENS SIGNALING PROTEIN HEAT SHOCK CHAPERONE HSP70 HSPA2 PROTEIN-LIGAND COMPLEX FRAGMENT SCREENING ALTERNATE BINDIAT9084.
Ref.: DETECTION OF SECONDARY BINDING SITES IN PROTEINS US FRAGMENT SCREENING. PROC.NATL.ACAD.SCI.USA V. 112 15910 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
50% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 2V7Y - 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 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
29 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
34 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
37 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
40 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
43 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
44 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
46 3FE1 - ADP MG n/a n/a
47 4GNI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
48 4JN4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
49 4JNE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
52 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
53 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
54 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
55 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
56 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
57 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
60 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
61 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
62 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
63 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
64 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KYD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 KYD 1 1
2 DEE 0.473684 0.789474
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FPN; Ligand: KYD; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 5fpn.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OV6 MK0 0.02192 0.41574 1.25945
2 2WYA HMG 0.03714 0.42218 2.17391
3 4COL DTP 0.01302 0.42404 2.1875
4 3G4G D71 0.02076 0.40087 2.3753
5 4U63 FAD 0.02361 0.42486 2.40964
6 2P1C GG3 0.01499 0.42722 2.5641
7 3FS1 MYR 0.000137 0.5028 2.6087
8 4RW3 TDA 0.006246 0.41669 2.98013
9 4UMJ BFQ 0.0008227 0.41432 3.04054
10 4ZOM 4Q3 0.03886 0.41095 3.11111
11 5EKO N17 0.001174 0.44874 3.2345
12 5V3Y 5V8 0.01722 0.40362 3.4965
13 4QWT ACD 0.01607 0.43486 3.75
14 2WR1 NAG 0.002381 0.43858 3.90625
15 4Z5W TYS ILE TYS THR GLN 0.0316 0.41646 4.0625
16 2BHW LUX 0.01068 0.43951 4.74138
17 3WCA FPS 0.01477 0.44203 4.93151
18 5KD8 TNR 0.02658 0.40974 5.18784
19 5JKG 6LF 0.0113 0.41879 5.78778
20 5N7O 69Y 0.01488 0.41964 5.88235
21 2GQR ADP 0.01042 0.42149 6.75105
22 3TKY N7I 0.01984 0.41762 6.79348
23 4UCC ZKW 0.00111 0.40828 6.86695
24 5AZC PGT 0.0251 0.41083 7.66667
25 4DXJ 0M9 0.006615 0.42752 8.01105
26 1W2Y DUN 0.01603 0.41485 8.29694
27 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.007394 0.4656 8.30325
28 5E7V M7E 0.003498 0.46563 8.33333
29 5X80 SAL 0.009693 0.41775 10.625
30 2WCJ M21 0.006884 0.41484 13.4752
31 4P6X HCY 0.01081 0.41954 35.7143
Pocket No.: 2; Query (leader) PDB : 5FPN; Ligand: KYD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fpn.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5FPN; Ligand: KYD; Similar sites found: 18
This union binding pocket(no: 3) in the query (biounit: 5fpn.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G9E RO7 0.03883 0.40284 2.21402
2 3NC9 TR3 0.01371 0.40497 2.23642
3 2YNC YNC 0.005144 0.44967 3.64583
4 3N0S ACO 0.0247 0.40603 3.73134
5 1IID NHM 0.01237 0.421 3.79147
6 4WOH 4NP 0.0117 0.40503 5.42169
7 3ZEU ADP 0.002183 0.43234 6.23145
8 3ZEU AGS 0.002509 0.43234 6.23145
9 2V52 ATP 0.0002028 0.46845 6.36605
10 2A42 ATP 0.0001211 0.48913 6.4
11 1YAG ATP 0.0001045 0.51084 7.2
12 2Q97 ATP 0.00009217 0.50075 8.52713
13 4EFH ADP 0.00005256 0.52323 12.1212
14 5LJW ANP 0.0000005474 0.69246 13.8329
15 3GON PMV 0.001722 0.41336 14.0299
16 3MN5 ATP 0.000149 0.4824 21.0526
17 2F5Z FAD 0.02045 0.42805 29.6875
18 2QXL ATP 0.00000000722 0.40543 47.1875
Pocket No.: 4; Query (leader) PDB : 5FPN; Ligand: KYD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5fpn.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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