Receptor
PDB id Resolution Class Description Source Keywords
3FW3 1.72 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF SOLUBLE DOMAIN OF CA4 IN COMPLEX WITH D HOMO SAPIENS STRUCTURE-BASED DRUG DESIGN. SMALL MOLECULE COMPLEX. CO-CRYSMEMBRANE DISEASE MUTATION GLYCOPROTEIN GPI-ANCHOR LIPOPLYASE MEMBRANE METAL-BINDING POLYMORPHISM RETINITIS PIGSENSORY TRANSDUCTION VISION ZINC
Ref.: THIOETHER BENZENESULFONAMIDE INHIBITORS OF CARBONIC ANHYDRASES II AND IV: STRUCTURE-BASED DRUG DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION. BIOORG.MED.CHEM. V. 18 3307 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ETS A:302;
B:303;
 Valid;
Valid;
 none;
none;
 ic50 = 43 nM
324.44 C10 H16 N2 O4 S3 CCN[C...
GLC A:304;
 Valid;
 none;
 submit data
180.156 C6 H12 O6 C([C@...
SO4 A:305;
B:306;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
ZN A:300;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FW3 1.72 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF SOLUBLE DOMAIN OF CA4 IN COMPLEX WITH D HOMO SAPIENS STRUCTURE-BASED DRUG DESIGN. SMALL MOLECULE COMPLEX. CO-CRYSMEMBRANE DISEASE MUTATION GLYCOPROTEIN GPI-ANCHOR LIPOPLYASE MEMBRANE METAL-BINDING POLYMORPHISM RETINITIS PIGSENSORY TRANSDUCTION VISION ZINC
Ref.: THIOETHER BENZENESULFONAMIDE INHIBITORS OF CARBONIC ANHYDRASES II AND IV: STRUCTURE-BASED DRUG DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION. BIOORG.MED.CHEM. V. 18 3307 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3F7U ic50 = 246 nM AG4 C16 H19 N3 O4 S2 COCCCNC(=O....
2 3FW3 ic50 = 43 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
3 3F7B ic50 = 64 nM AG5 C20 H19 N3 O3 S2 c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3F7U ic50 = 246 nM AG4 C16 H19 N3 O4 S2 COCCCNC(=O....
2 3FW3 ic50 = 43 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
3 3F7B ic50 = 64 nM AG5 C20 H19 N3 O3 S2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3F7U ic50 = 246 nM AG4 C16 H19 N3 O4 S2 COCCCNC(=O....
2 3FW3 ic50 = 43 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ETS; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ETS 1 1
2 MTS 0.696429 0.861538
3 PTS 0.533333 0.873016
4 AL4 0.434211 0.818182
5 BZ1 0.417722 0.797468
Ligand no: 2; Ligand: GLC; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 ALL 1 1
2 WOO 1 1
3 BMA 1 1
4 GAL 1 1
5 MAN 1 1
6 BGC 1 1
7 GIV 1 1
8 GXL 1 1
9 GLC 1 1
10 GLA 1 1
11 RIB 0.653846 0.866667
12 32O 0.653846 0.866667
13 BDR 0.653846 0.866667
14 AHR 0.653846 0.866667
15 Z6J 0.653846 0.866667
16 FUB 0.653846 0.866667
17 GLA BMA 0.511628 0.848485
18 GLA BGC 0.511628 0.848485
19 MAN MAN 0.511628 0.848485
20 GAL GLC 0.511628 0.848485
21 GLA GLC 0.511628 0.848485
22 BGC GLA 0.511628 0.848485
23 MLB 0.511628 0.848485
24 BMA GLA 0.511628 0.848485
25 LAK 0.511628 0.848485
26 GAL GAL 0.511628 0.848485
27 MAN BMA 0.511628 0.848485
28 YDR 0.5 0.8
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
31 BMA MAN MAN 0.488889 0.848485
32 EMZ 0.472222 0.794118
33 G6P 0.461538 0.675
34 BGP 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 BG6 0.461538 0.675
38 M6D 0.461538 0.675
39 G2F 0.457143 0.875
40 1GN 0.457143 0.777778
41 95Z 0.457143 0.777778
42 SHG 0.457143 0.875
43 2FG 0.457143 0.875
44 X6X 0.457143 0.777778
45 GCS 0.457143 0.777778
46 PA1 0.457143 0.777778
47 2H5 0.457143 0.875
48 G3F 0.457143 0.875
49 GAF 0.457143 0.875
50 GLA GAL 0.454545 0.848485
51 LB2 0.454545 0.848485
52 CBK 0.454545 0.848485
53 MAL 0.454545 0.848485
54 GLC GLC 0.454545 0.848485
55 MAB 0.454545 0.848485
56 LBT 0.454545 0.848485
57 GLA GLA 0.454545 0.848485
58 BGC GAL 0.454545 0.848485
59 N9S 0.454545 0.848485
60 GLC GAL 0.454545 0.848485
61 GAL BGC 0.454545 0.848485
62 M3M 0.454545 0.848485
63 B2G 0.454545 0.848485
64 GLC BGC 0.454545 0.848485
65 CBI 0.454545 0.848485
66 BGC BMA 0.454545 0.848485
67 LAT 0.454545 0.848485
68 BMA BMA 0.454545 0.848485
69 BMA GAL 0.454545 0.848485
70 MAN GLC 0.454545 0.848485
71 NGR 0.454545 0.848485
72 GLC SGC 0.444444 0.8
73 TCB 0.444444 0.8
74 3MG 0.444444 0.875
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 2M4 0.431818 0.848485
78 BMA MAN 0.431818 0.848485
79 BGC GLC 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CE8 0.416667 0.848485
84 CE6 0.416667 0.848485
85 BGC GLC GLC GLC 0.416667 0.848485
86 GLA GAL BGC 0.416667 0.848485
87 BGC BGC BGC GLC 0.416667 0.848485
88 MLR 0.416667 0.848485
89 BGC BGC GLC 0.416667 0.848485
90 MTT 0.416667 0.848485
91 GLC GLC GLC GLC GLC 0.416667 0.848485
92 B4G 0.416667 0.848485
93 GAL FUC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BMA BMA BMA 0.416667 0.848485
96 CTR 0.416667 0.848485
97 GLA GAL GLC 0.416667 0.848485
98 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
99 BMA MAN BMA 0.416667 0.848485
100 GAL GAL GAL 0.416667 0.848485
101 GLC BGC GLC 0.416667 0.848485
102 MAN BMA BMA 0.416667 0.848485
103 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC GLC 0.416667 0.848485
105 MAN BMA BMA BMA BMA 0.416667 0.848485
106 CE5 0.416667 0.848485
107 BGC GLC GLC 0.416667 0.848485
108 CTT 0.416667 0.848485
109 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
110 CEY 0.416667 0.848485
111 GLC GAL GAL 0.416667 0.848485
112 DXI 0.416667 0.848485
113 CT3 0.416667 0.848485
114 GLC BGC BGC 0.416667 0.848485
115 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
116 GLC BGC BGC BGC BGC 0.416667 0.848485
117 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
118 BMA BMA BMA BMA BMA 0.416667 0.848485
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
120 MT7 0.416667 0.848485
121 CEX 0.416667 0.848485
122 BGC BGC BGC BGC 0.416667 0.848485
123 GLC BGC BGC BGC 0.416667 0.848485
124 BGC BGC BGC 0.416667 0.848485
125 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 GLC GLC GLC GLC 0.408163 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 GLC GLC BGC 0.408163 0.848485
130 GLC GLC GLC 0.408163 0.848485
131 SGC SGC BGC 0.408163 0.8
132 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
133 TRE 0.405405 0.848485
134 1LL 0.405405 0.771429
135 TDG 0.405405 0.771429
136 BM3 0.404762 0.7
137 NDG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 NGA 0.404762 0.7
141 NAG 0.404762 0.7
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
143 FUB AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FW3; Ligand: GLC; 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: 3fw3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FW3; Ligand: ETS; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3fw3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4TWL ASC 44.7154
Pocket No.: 3; Query (leader) PDB : 3FW3; Ligand: ETS; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 3fw3.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4TWL ASC 44.7154
2 4TWL ASC 44.7154
3 4TWL ASC 44.7154
4 4TWL ASC 44.7154
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