Receptor
PDB id Resolution Class Description Source Keywords
5fue 2.2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI HDAC8 COMPLEXED WITH 3-BENZAMIDO-BENZOHYDROXAMATE SCHISTOSOMA MANSONI HYDROLASE PLATYHELMINTHS INHIBITION HISTONE DEACETYLATIO
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF NOVEL INHIB TARGETING HDAC8 FROM SCHISTOSOMA MANSONI FOR THE TR OF SCHISTOSOMIASIS. J.MED.CHEM. V. 59 2423 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:800;
C:801;
C:802;
C:800;
D:803;
B:801;
A:801;
D:800;
D:801;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN B:500;
D:500;
A:500;
C:500;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
UV4 A:700;
B:700;
D:700;
C:700;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 468.2 nM
254.241 C14 H10 N2 O3 c1ccc...
DMF D:901;
C:900;
B:901;
C:901;
B:900;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
73.094 C3 H7 N O CN(C)...
K A:600;
D:600;
D:601;
B:600;
C:600;
B:601;
C:601;
A:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GXA 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI HDAC8 COMPLEXED WIT HYDROXAMATE 2 SCHISTOSOMA MANSONI EPIGENETICS HISTONE DEACETYLASE HDAC8 SELECTIVE INHIBITORPATHOGEN HYDROLASE
Ref.: SYNTHESIS, CRYSTALLIZATION STUDIES, AND IN VITRO CHARACTERIZATION OF CINNAMIC ACID DERIVATIVES AS SM INHIBITORS FOR THE TREATMENT OF SCHISTOSOMIASIS. CHEMMEDCHEM V. 13 1517 2018
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4BZ8 - J38 C10 H10 N2 O3 S C[C@@H]1C(....
2 6HQY Kd = 367 nM GKW C17 H16 N2 O3 COc1ccc(cc....
3 4BZ7 - B3N C16 H25 N3 O3 CN(C)c1ccc....
4 6HU2 ic50 = 1260 nM T34 C15 H16 N2 O2 Cc1ccc(cc1....
5 6HU0 ic50 = 122 nM T86 C15 H12 Cl2 N2 O4 COc1ccc(cc....
6 4CQF - 9Z8 C14 H20 N2 O2 S c1ccc(cc1)....
7 6HTG ic50 = 67 nM T61 C14 H11 Cl N2 O3 c1ccc(cc1)....
8 6GX3 ic50 = 250 nM FF2 C9 H6 Cl N O2 S c1cc2c(cc(....
9 6GXU ic50 = 180 nM FG8 C15 H12 Cl N O2 S c1ccc(c(c1....
10 6HTI ic50 = 97 nM GQW C16 H11 Cl N2 O3 S c1cc2ccsc2....
11 6HSG - GM5 C16 H14 N4 O2 S c1ccc(cc1)....
12 6TLD Kd = 4.4 uM NK5 C9 H8 N4 O2 c1ccc(cc1)....
13 6HT8 ic50 = 190 nM GQE C15 H14 N2 O4 COc1ccc(cc....
14 6HU1 ic50 = 191 nM GT2 C14 H9 Cl3 N2 O3 c1cc(c(cc1....
15 6HRQ Kd = 81.7 nM GM5 C16 H14 N4 O2 S c1ccc(cc1)....
16 6HSF - GKW C17 H16 N2 O3 COc1ccc(cc....
17 4BZ9 - KMY C9 H6 Cl N O2 S c1ccc2c(c1....
18 6HSZ ic50 = 116 nM GOW C15 H14 N2 O3 Cc1ccc(cc1....
19 6GXW ic50 = 440 nM FGN C16 H13 Cl2 N O3 c1ccc(c(c1....
20 6FU1 ic50 = 4.4 uM E7Q C16 H19 Cl N2 O4 CCCCCC(=O)....
21 6GXA ic50 = 60 nM TB8 C9 H8 Cl N O2 c1ccc(c(c1....
22 5FUE ic50 = 468.2 nM UV4 C14 H10 N2 O3 c1ccc(cc1)....
23 6HSH Kd = 28.4 nM GOK C21 H26 N6 O2 Cn1cc(c2c1....
24 6HU3 ic50 = 504 nM GRZ C15 H10 Cl F N4 O3 c1cc(ccc1O....
25 6HTT ic50 = 220 nM GQZ C14 H12 N2 O3 c1ccc(cc1)....
26 4BZ6 - SHH C14 H20 N2 O3 c1ccc(cc1)....
27 4BZ5 - TLA C4 H6 O6 [C@@H]([C@....
28 6HTZ ic50 = 183 nM GRK C16 H16 N2 O4 COc1ccc(cc....
29 6HTH ic50 = 75 nM GQN C21 H18 N2 O4 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UV4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 UV4 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: UV4; Similar ligands found: 135
No: Ligand Similarity coefficient
1 GOW 0.9752
2 T61 0.9725
3 GQZ 0.9464
4 GQE 0.9410
5 GT2 0.9390
6 F13 0.9375
7 6FX 0.9369
8 DN8 0.9353
9 MT6 0.9306
10 N5B 0.9275
11 KK7 0.9272
12 4RG 0.9266
13 T34 0.9219
14 TVC 0.9194
15 JBB 0.9164
16 GQW 0.9151
17 Q92 0.9133
18 0X5 0.9128
19 KVD 0.9112
20 NZ4 0.9111
21 A9E 0.9101
22 LZ7 0.9095
23 3XL 0.9092
24 T86 0.9068
25 T21 0.9060
26 FY8 0.9044
27 BGK 0.9044
28 797 0.9032
29 OVS 0.9029
30 NAR 0.9016
31 3Q0 0.9011
32 3Q1 0.9011
33 6F3 0.9005
34 U4J 0.8999
35 RF2 0.8993
36 338 0.8981
37 4BG 0.8976
38 IPJ 0.8964
39 F5N 0.8959
40 GRK 0.8958
41 80R 0.8945
42 TVZ 0.8945
43 4ZF 0.8943
44 BUN 0.8943
45 FDZ 0.8941
46 H0V 0.8938
47 3TI 0.8931
48 LD9 0.8929
49 XZ1 0.8920
50 PJK 0.8915
51 5R9 0.8913
52 DFV 0.8900
53 9N2 0.8894
54 3Q2 0.8889
55 DUL 0.8885
56 NU3 0.8882
57 HPK 0.8875
58 0JB 0.8866
59 4YF 0.8866
60 20P 0.8865
61 A0R 0.8861
62 FHV 0.8858
63 U12 0.8857
64 EMU 0.8855
65 4YE 0.8852
66 CHV 0.8843
67 U14 0.8839
68 TCT 0.8836
69 9ME 0.8834
70 LLX 0.8819
71 4P9 0.8815
72 9MK 0.8809
73 OL8 0.8809
74 BMU 0.8808
75 9W7 0.8806
76 6XC 0.8804
77 6B5 0.8801
78 7SB 0.8798
79 55H 0.8797
80 A45 0.8792
81 GW9 0.8792
82 S1C 0.8791
83 K4T 0.8783
84 43J 0.8768
85 EEY 0.8765
86 4K2 0.8764
87 CMG 0.8761
88 5NR 0.8753
89 L7A 0.8750
90 1GO 0.8740
91 L02 0.8739
92 IDZ 0.8732
93 U32 0.8732
94 43G 0.8731
95 SAK 0.8731
96 WLH 0.8728
97 EBB 0.8725
98 C0V 0.8722
99 3DL 0.8716
100 D59 0.8709
101 16L 0.8702
102 ML1 0.8700
103 HPX 0.8696
104 C4F 0.8691
105 KTV 0.8680
106 JCQ 0.8674
107 PZX 0.8668
108 5YA 0.8666
109 83D 0.8666
110 4KN 0.8664
111 NIF 0.8661
112 GA6 0.8661
113 G50 0.8659
114 D09 0.8658
115 HWH 0.8657
116 1E5 0.8653
117 8KW 0.8652
118 8DM 0.8647
119 ML2 0.8642
120 SVG 0.8638
121 ESJ 0.8604
122 BDE 0.8594
123 QTK 0.8591
124 DTC 0.8581
125 ASE 0.8567
126 PB2 0.8566
127 JE7 0.8566
128 GVO 0.8562
129 FT3 0.8556
130 WOS 0.8553
131 7DE 0.8545
132 0MB 0.8544
133 8QB 0.8525
134 JVB 0.8516
135 KHP 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6GXA; Ligand: TB8; 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: 6gxa.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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