Receptor
PDB id Resolution Class Description Source Keywords
5AQG 2.24 Å EC: 3.6.3.51 FRAGMENT-BASED SCREENING OF HSP70 SHEDS LIGHT ON THE FUNCTIO OF ATP-BINDING SITE RESIDUES HOMO SAPIENS HEAT SHOCK PROTEIN HSP70 HSP72 HSC70 ATPASE BAG1 CHAPEFRAGMENT
Ref.: A FRAGMENT-BASED APPROACH APPLIED TO A HIGHLY FLEXI TARGET: INSIGHTS AND CHALLENGES TOWARDS THE INHIBIT HSP70 ISOFORMS. SCI REP V. 6 34701 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL C:1389;
A:1385;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
ZJB C:1382;
A:1382;
E:1381;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
320.304 C13 H16 N6 O4 CN1c2...
TRS C:1388;
A:1384;
 Invalid;
Invalid;
 none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
GOL D:1261;
C:1386;
C:1387;
C:1384;
E:1382;
C:1385;
F:1261;
B:1262;
A:1383;
E:1383;
C:1383;
F:1262;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LDQ 1.9 Å EC: 3.6.3.51 CRYSTAL STRUCTURE OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECU INHIBITOR HOMO SAPIENS GRP78 HSP70 HSC70 CHAPERONE HEAT SHOCK PROTEIN FOLDINGBINDING ADENOSINE NUCLEOSIDE NUCLEOTIDE-BINDING STRESS SMALL MOLECULE INHIBITOR SELECTIVITY PHOSPHOPROTEIN APOPNUCLEUS
Ref.: ADENOSINE-DERIVED INHIBITORS OF 78 KDA GLUCOSE REGU PROTEIN (GRP78) ATPASE: INSIGHTS INTO ISOFORM SELEC J.MED.CHEM. V. 54 4034 2011
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AQP - 1LQ C8 H7 N3 c1ccc2c(c1....
2 5AQO - CWS C9 H9 N3 Cc1ccc2c(c....
3 3FZL - 3FD C25 H23 Cl2 N7 O4 c1cc(ccc1C....
4 5AQV - KC7 C21 H23 N3 O4 c1ccc(cc1)....
5 3FZH - 3BH C10 H14 N6 O4 c1nc(c2c(n....
6 3FZK - 3BK C17 H18 Cl2 N6 O4 c1cc(c(cc1....
7 3FZF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5AQN - JG8 C10 H6 N2 O2 c1ccc2c(c1....
9 5AQT - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
10 5AQF - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 3FZM - 3GO C28 H26 N8 O4 c1cc2cc(cc....
12 5AQI - ADE C5 H5 N5 c1[nH]c2c(....
13 5AQS - 1SQ C9 H8 N2 c1ccc2c(c1....
14 5AQH - ZVO C8 H8 N6 CN1c2c3c(c....
15 5AQK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 5AQG - ZJB C13 H16 N6 O4 CN1c2c3c(c....
17 5AQR - N8Y C9 H9 N3 O COc1ccc2c(....
18 3M3Z Kd = 12.36 uM 3F5 C13 H19 N7 O5 CNc1nc2c(n....
19 5AQU - UX0 C15 H19 N3 O4 COc1cccc2c....
20 3LDQ Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
21 5AQJ - Q88 C5 H6 N6 c1nc(c2c(n....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AQP - 1LQ C8 H7 N3 c1ccc2c(c1....
2 5AQO - CWS C9 H9 N3 Cc1ccc2c(c....
3 3FZL - 3FD C25 H23 Cl2 N7 O4 c1cc(ccc1C....
4 5AQV - KC7 C21 H23 N3 O4 c1ccc(cc1)....
5 3FZH - 3BH C10 H14 N6 O4 c1nc(c2c(n....
6 3FZK - 3BK C17 H18 Cl2 N6 O4 c1cc(c(cc1....
7 3FZF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5AQN - JG8 C10 H6 N2 O2 c1ccc2c(c1....
9 5AQT - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
10 5AQF - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 3FZM - 3GO C28 H26 N8 O4 c1cc2cc(cc....
12 5AQI - ADE C5 H5 N5 c1[nH]c2c(....
13 5AQS - 1SQ C9 H8 N2 c1ccc2c(c1....
14 5AQH - ZVO C8 H8 N6 CN1c2c3c(c....
15 5AQK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 5AQG - ZJB C13 H16 N6 O4 CN1c2c3c(c....
17 5AQR - N8Y C9 H9 N3 O COc1ccc2c(....
18 3M3Z Kd = 12.36 uM 3F5 C13 H19 N7 O5 CNc1nc2c(n....
19 5AQU - UX0 C15 H19 N3 O4 COc1cccc2c....
20 3LDQ Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
21 5AQJ - Q88 C5 H6 N6 c1nc(c2c(n....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AQP - 1LQ C8 H7 N3 c1ccc2c(c1....
2 5AQO - CWS C9 H9 N3 Cc1ccc2c(c....
3 3FZL - 3FD C25 H23 Cl2 N7 O4 c1cc(ccc1C....
4 5AQV - KC7 C21 H23 N3 O4 c1ccc(cc1)....
5 3FZH - 3BH C10 H14 N6 O4 c1nc(c2c(n....
6 3FZK - 3BK C17 H18 Cl2 N6 O4 c1cc(c(cc1....
7 3FZF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5AQN - JG8 C10 H6 N2 O2 c1ccc2c(c1....
9 5AQT - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
10 5AQF - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 3FZM - 3GO C28 H26 N8 O4 c1cc2cc(cc....
12 5AQI - ADE C5 H5 N5 c1[nH]c2c(....
13 5AQS - 1SQ C9 H8 N2 c1ccc2c(c1....
14 5AQH - ZVO C8 H8 N6 CN1c2c3c(c....
15 5AQK - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 5AQG - ZJB C13 H16 N6 O4 CN1c2c3c(c....
17 5AQR - N8Y C9 H9 N3 O COc1ccc2c(....
18 3M3Z Kd = 12.36 uM 3F5 C13 H19 N7 O5 CNc1nc2c(n....
19 5AQU - UX0 C15 H19 N3 O4 COc1cccc2c....
20 3LDQ Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
21 5AQJ - Q88 C5 H6 N6 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZJB; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ZJB 1 1
2 5ID 0.447368 0.821918
3 EKH 0.447368 0.821918
4 EKK 0.441558 0.821918
5 FTU 0.441558 0.821918
6 TO1 0.435897 0.871429
7 HO4 0.43038 0.84507
8 SGV 0.425 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: ZJB; Similar ligands found: 148
No: Ligand Similarity coefficient
1 7CI 0.9431
2 26A 0.9419
3 UX0 0.9398
4 MG7 0.9335
5 RPP 0.9293
6 UA2 0.9256
7 IMH 0.9199
8 5I5 0.9186
9 5P7 0.9177
10 8HG 0.9130
11 CC6 0.9125
12 GMP 0.9112
13 6MD 0.9109
14 NOS 0.9097
15 FM1 0.9084
16 ADN 0.9068
17 GNG 0.9027
18 KTM 0.9017
19 2FA 0.9006
20 3WN 0.8997
21 3WO 0.8997
22 9DI 0.8986
23 4UO 0.8985
24 NYJ 0.8981
25 6CR 0.8976
26 MDR 0.8960
27 1DA 0.8947
28 MTP 0.8945
29 5NN 0.8940
30 AD3 0.8940
31 TBN 0.8938
32 FMB 0.8938
33 ISX 0.8936
34 B2L 0.8935
35 5AD 0.8928
36 CL9 0.8921
37 B2X 0.8907
38 3D1 0.8896
39 FMC 0.8893
40 3GX 0.8875
41 MBY 0.8867
42 7A9 0.8866
43 XYA 0.8854
44 ER6 0.8848
45 B52 0.8840
46 A4D 0.8835
47 EXX 0.8833
48 RFZ 0.8823
49 IMG 0.8813
50 O9Q 0.8812
51 2AN 0.8810
52 2FD 0.8802
53 2QU 0.8801
54 3WJ 0.8800
55 M3W 0.8799
56 VT3 0.8798
57 MTH 0.8798
58 MTI 0.8797
59 A 0.8795
60 CDY 0.8795
61 LU2 0.8788
62 5N5 0.8786
63 6BK 0.8784
64 3BH 0.8778
65 MTA 0.8777
66 MTM 0.8777
67 8OX 0.8777
68 BJ4 0.8776
69 BGC BGC 0.8773
70 E9L 0.8772
71 7GP 0.8768
72 MCF 0.8767
73 1Q4 0.8767
74 OA4 0.8763
75 W8L 0.8763
76 FM2 0.8761
77 6QT 0.8758
78 13A 0.8756
79 CDJ 0.8753
80 XTS 0.8753
81 JMQ 0.8753
82 C5I 0.8753
83 KMP 0.8750
84 H2W 0.8750
85 THM 0.8749
86 QUE 0.8746
87 LM7 0.8745
88 9CE 0.8744
89 HPR 0.8742
90 3WK 0.8735
91 SGW 0.8735
92 PRH 0.8730
93 IFM BGC 0.8723
94 5WW 0.8721
95 IMQ 0.8721
96 0NU 0.8720
97 DXK 0.8716
98 DTQ 0.8714
99 YJX 0.8712
100 IDD 0.8702
101 6GP 0.8696
102 E0A 0.8694
103 57D 0.8693
104 6JO 0.8690
105 5CD 0.8689
106 2QV 0.8689
107 GEN 0.8684
108 L3L 0.8681
109 RAB 0.8679
110 FNT 0.8673
111 5V7 0.8670
112 3WL 0.8670
113 581 0.8670
114 MYC 0.8668
115 AP6 0.8667
116 GLC BGC 0.8667
117 AGV 0.8665
118 YK9 0.8661
119 5FD 0.8660
120 67B 0.8659
121 KN1 0.8654
122 AGI 0.8653
123 MRI 0.8653
124 1V4 0.8648
125 PE2 0.8646
126 6WL 0.8645
127 6BD 0.8644
128 BZC 0.8635
129 NAR 0.8631
130 RDL 0.8630
131 NOY BGC 0.8612
132 7M5 0.8612
133 P4L 0.8602
134 LI4 0.8598
135 WLH 0.8588
136 6XC 0.8588
137 1V3 0.8580
138 P9I 0.8569
139 VAR 0.8560
140 3JC 0.8560
141 YM6 0.8554
142 DH2 0.8554
143 DX2 0.8553
144 L6Y 0.8550
145 CD9 0.8546
146 ABJ 0.8535
147 GLC GAL 0.8531
148 PUR 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LDQ; Ligand: 3P1; 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: 3ldq.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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