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Receptor
PDB id Resolution Class Description Source Keywords
3F81 1.9 Å EC: 3.1.3.16 INTERACTION OF VHR WITH SA3 HOMO SAPIENS HYDROLASE PROTEIN DUAL-SPECIFICITY PHOSPHATASE INHIBITOR PROTEIN PHOSPHATASE
Ref.: MULTIDENTATE SMALL-MOLECULE INHIBITORS OF VACCINIA H1-RELATED (VHR) PHOSPHATASE DECREASE PROLIFERATION OF CERVIX CANCER CELLS. J.MED.CHEM. V. 52 6716 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
STT A:1;
B:1;
Valid;
Valid;
none;
none;
ic50 = 0.074 uM
255.335 C6 H9 N O4 S3 CC1=[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F81 1.9 Å EC: 3.1.3.16 INTERACTION OF VHR WITH SA3 HOMO SAPIENS HYDROLASE PROTEIN DUAL-SPECIFICITY PHOSPHATASE INHIBITOR PROTEIN PHOSPHATASE
Ref.: MULTIDENTATE SMALL-MOLECULE INHIBITORS OF VACCINIA H1-RELATED (VHR) PHOSPHATASE DECREASE PROLIFERATION OF CERVIX CANCER CELLS. J.MED.CHEM. V. 52 6716 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3F81 ic50 = 0.074 uM STT C6 H9 N O4 S3 CC1=[S@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3F81 ic50 = 0.074 uM STT C6 H9 N O4 S3 CC1=[S@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3F81 ic50 = 0.074 uM STT C6 H9 N O4 S3 CC1=[S@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: STT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 STT 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F81; Ligand: STT; Similar sites found with APoc: 250
This union binding pocket(no: 1) in the query (biounit: 3f81.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3P9Y N7P THR SEP PRO SER TYR SET None
2 2DKN NAI None
3 4R57 ACO None
4 6APV 3L4 None
5 1T57 FMN None
6 4P83 U5P None
7 3OZG SSI None
8 1O5O U5P None
9 3EWR APR None
10 4K26 NDP None
11 3F6R FMN None
12 3RKR NAP 1.0929
13 4OHU NAD 1.0929
14 4OHU 2TK 1.0929
15 2ZW5 COA 1.0929
16 2FXV 5GP 1.0929
17 2BES RES 1.16279
18 5L95 AMP 1.63934
19 3H8V ATP 1.63934
20 1P4A PCP 1.63934
21 1NZY BCA 1.63934
22 1LH0 PRP 1.63934
23 1LH0 ORO 1.63934
24 1WY7 SAH 1.63934
25 5LD5 NAD 1.63934
26 6EDV COA 1.63934
27 2GQT FAD 1.86567
28 2D5A COA 2.08333
29 1Z6Z NAP 2.18579
30 6AR9 3L4 2.18579
31 5I7S NAD 2.18579
32 5I7S E9P 2.18579
33 154L NAG NAG NAG 2.18579
34 3ZBQ GDP 2.18579
35 4POW OP1 2.18579
36 2FHK MFN 2.18579
37 5W6Y TRP 2.18579
38 2GV8 NDP 2.18579
39 1QXO FMN 2.18579
40 4N2R AHR 2.39521
41 2QHD DAO 2.45902
42 5A89 ADP 2.5641
43 5A89 FMN 2.5641
44 4J51 N75 2.73224
45 4J1Q NDP 2.73224
46 3U4C NDP 2.73224
47 4IPE ANP 2.73224
48 4IVG ANP 2.73224
49 1PMO PLR 2.73224
50 1EFV FAD 2.73224
51 1EFV AMP 2.73224
52 5X9D 80F 2.73224
53 5WUW NAP 2.73224
54 1H74 ADP 2.73224
55 4IY7 KOU 2.73224
56 4IYO 0JO 2.73224
57 4IY7 0JO 2.73224
58 1D6S PLP MET 2.73224
59 1S7N COA 2.74725
60 4XSH NAI 2.7933
61 1D1Q 4NP 3.10559
62 1ZSQ PIB 3.27869
63 4EIP FAD 3.27869
64 4EIP K2C 3.27869
65 5GSN FAD 3.27869
66 5GSN NAP 3.27869
67 3FPF TNA 3.27869
68 3FPF MTA 3.27869
69 2CE7 ADP 3.27869
70 4P86 5GP 3.27869
71 4I4Z 2NE 3.27869
72 3CH6 311 3.27869
73 3CH6 NAP 3.27869
74 1FK8 NAD 3.27869
75 1BZY IMU 3.27869
76 5UBG PRT 3.27869
77 1ZEM NAD 3.27869
78 4O0L NDP 3.27869
79 1XSE NDP 3.27869
80 1B63 ANP 3.27869
81 1PR9 NAP 3.27869
82 6C2Z P1T 3.27869
83 1GRN GDP 3.27869
84 6CR2 LFV 3.27869
85 3ACC 5GP 3.31492
86 3K7S R52 3.35196
87 6DEN TP9 3.82514
88 6DEN G8A 3.82514
89 6DEN FAD 3.82514
90 5GWT NAD 3.82514
91 4OSP NAP 3.82514
92 5GWT SIN 3.82514
93 4PIV NDP 3.82514
94 1PIG GLC GLC 3.82514
95 1NU4 MLA 4.12371
96 5XCS TYR PRO TYR ASP VAL PRO ASP TYR ALA 4.21687
97 1U26 IHS 4.37158
98 1ZXM ANP 4.37158
99 5WS9 AMP 4.37158
100 4JWJ SAH 4.37158
101 2VZZ SCA 4.37158
102 3R96 ACO 4.37158
103 3R96 AMP 4.37158
104 5OJ7 AR6 4.37158
105 5G5G FAD 4.37158
106 3LDW IPE 4.37158
107 4Z24 FAD 4.37158
108 4I42 1HA 4.37158
109 1Y0Y L2O VAL VAL ASP 4.37158
110 3N9R TD3 4.37158
111 3ZEI AWH 4.37158
112 1T27 PCW 4.37158
113 4RHY 3QG 4.47761
114 3PH4 AOS 4.73373
115 1JDC GLC GLC GLC GLC 4.91803
116 1S16 ANP 4.91803
117 4KWI 1TJ 4.91803
118 4KWI NAP 4.91803
119 3GF4 FAD 4.91803
120 3ICC NAP 4.91803
121 3VU2 CEX 4.91803
122 3NKS FAD 4.91803
123 1QK3 5GP 4.91803
124 1J0D 5PA 4.91803
125 1XG5 NAP 4.91803
126 1A27 NAP 4.91803
127 5FI3 NAP 4.91803
128 1AFS NAP 4.91803
129 1ELU CSS 4.91803
130 1ELU PDA 4.91803
131 4A59 AMP 4.91803
132 3FUU ADN 4.91803
133 1B4U DHB 5.03597
134 5DUS APR 5.35714
135 3HEE R5P 5.36913
136 4KCT FDP 5.46448
137 3WN0 FUB 5.46448
138 3H0L ADP 5.46448
139 2RAB FAD 5.46448
140 2C5A NAD 5.46448
141 2C5A GDC 5.46448
142 1QO8 FAD 5.46448
143 2RAB NAD 5.46448
144 5XJ7 87O 5.46448
145 4A2A ATP 5.46448
146 1QF5 GDP 5.46448
147 1QF5 RPL 5.46448
148 5THQ NDP 5.88235
149 1Y75 NAG 5.9322
150 3HDY GDU 6.01093
151 3HDY FDA 6.01093
152 3HDY FAD 6.01093
153 2PD4 DCN 6.01093
154 2PD4 NAD 6.01093
155 2WYV NAD 6.01093
156 1HGX 5GP 6.01093
157 5VJE GOS 6.01093
158 6G1I BGC BGC BGC FRU 6.55738
159 2XQO CTR 6.55738
160 1RM6 FAD 6.55738
161 2Q2V NAD 6.55738
162 2NLI LAC 6.55738
163 2NLI FMN 6.55738
164 3L4S 3PG 6.55738
165 3L4S NAD 6.55738
166 1GQ2 NAP 6.55738
167 4O1M NAD 6.55738
168 3HRD FAD 6.875
169 1N62 FAD 7.10383
170 5JBE GLC GLC GLC GLC GLC 7.10383
171 4LY9 S6P 7.10383
172 4LY9 1YY 7.10383
173 5A3B APR 7.10383
174 4D42 NAP 7.10383
175 4D42 W0I 7.10383
176 3SSO SAH 7.10383
177 2VVL FAD 7.65027
178 5Y6Q FAD 7.65027
179 2GAG NAD 7.65027
180 1RM0 NAI 7.65027
181 2EFE GNH 7.65027
182 4P5F AR6 7.65027
183 1OBV FMN 7.69231
184 1NF3 GNP 7.8125
185 3HQP FDP 8.19672
186 4N65 FMN 8.19672
187 4N65 AQN 8.19672
188 1F76 FMN 8.19672
189 6AMI TRP 8.19672
190 4YC0 5OF 8.19672
191 4YNU FAD 8.19672
192 3VC3 C6P 8.19672
193 1PEA ACM 8.19672
194 6AM8 TRP 8.19672
195 4LFL TG6 8.72093
196 1H0H 2MD 8.74317
197 5OF9 ANP 8.74317
198 2Q4W FAD 9.28962
199 4BUZ OCZ 9.28962
200 4BUZ NAD 9.28962
201 4BUZ OAD 9.28962
202 4R2M ANP 9.49367
203 4GE6 B26 9.83607
204 2V2V V12 9.83607
205 3NTY 5P3 9.83607
206 3NTY NAP 9.83607
207 2JK0 ASP 9.83607
208 5KQG 6VX 10.1124
209 3KAP FMN 10.2041
210 4HEQ FMN 10.274
211 3EYA FAD 10.3825
212 6HOY AR6 10.3825
213 6HOY TSN 10.3825
214 3QWI CUE 10.3825
215 3QWI NAP 10.3825
216 5IDM ANP 10.6145
217 2OZ5 7XY 10.929
218 4ZOH FAD 10.929
219 5EIN NAP 10.929
220 5Y77 FAD 11.4754
221 2B9W FAD 11.4754
222 5DNC ASN 12.0219
223 1FFU FAD 12.2699
224 3F8D FAD 12.5683
225 1TLL FMN 12.5683
226 1OPK MYR 12.5683
227 4J56 FAD 13.1579
228 1QZR ANP 13.6612
229 1QZR CDX 13.6612
230 1OHE ACE ALA SEP PRO 14.2077
231 3O5X JZG 15.2174
232 2HIM ASN 15.3005
233 3S1S SAH 15.847
234 3V0H I3P 16.3934
235 4B2D FBP 16.3934
236 4IP7 FBP 16.3934
237 6BYF CIT 17.0588
238 1T3Q FAD 17.4863
239 1PA9 CSN 19.1257
240 1JG3 ADN 19.1257
241 3RNM FAD 19.1257
242 2F5Z FAD 19.1257
243 5OVX AY5 20.2186
244 2NYA MGD 21.3115
245 3RGQ 5P5 23.0769
246 2H04 4UN 24.0437
247 3Q9N COA 25.9494
248 4RKK GLC GLC GLC GLC GLC GLC 26.2295
249 2CNE DFJ 26.776
250 4KYQ FLC 33.3333
Pocket No.: 2; Query (leader) PDB : 3F81; Ligand: STT; 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: 3f81.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3F81; Ligand: STT; Similar sites found with APoc: 69
This union binding pocket(no: 3) in the query (biounit: 3f81.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2R5E QLP 1.63934
2 4N2R FUB 2.39521
3 1C0I FAD 2.73224
4 1C0I BE2 2.73224
5 4AMV F6R 2.73224
6 5GSN MMZ 3.27869
7 4JWF SAH 3.27869
8 3P3G 3P3 3.27869
9 3P3G UKW 3.27869
10 3GE7 AFQ 3.27869
11 4ONA UW1 3.27869
12 4QED NAP 3.82514
13 4PIV 2W4 3.82514
14 3WYF GTP 3.82514
15 5KF9 NAG 3.82514
16 5KF9 COA 3.82514
17 4JD3 PLM 4.37158
18 4JD3 COA 4.37158
19 1KPG 16A 4.37158
20 1JJE BYS 4.37158
21 4FWE FAD 4.37158
22 4U9W COA 4.37158
23 3V2U ATP 4.37158
24 1GCK ASP PLP 4.37158
25 2C6Q NDP 4.91803
26 3OJF NDP 4.91803
27 2ZJ3 G6P 4.91803
28 5M3E APR 5.45455
29 5X0J SEP 5.46448
30 3LAD FAD 5.46448
31 4GUT FAD 5.64516
32 4GUS FAD 5.64516
33 3WXO NIZ 6.01093
34 6A0S HSE 6.01093
35 6A0S NDP 6.01093
36 2Q28 TPP 6.01093
37 2HQM FAD 6.55738
38 2WET FAD 7.10383
39 3GAY P6T 7.10383
40 1KOJ PAN 7.10383
41 1EHI ADP 7.65027
42 4D7E FAD 7.65027
43 1VQ2 DDN 7.65027
44 6BR8 6OU 8.19672
45 4YNU LGC 8.19672
46 6F97 FAD 8.19672
47 4NV0 MG7 8.19672
48 3OCZ SRA 8.19672
49 5UAO FAD 8.19672
50 5OC1 FAD 8.74317
51 2POC BG6 8.74317
52 1ZK7 FAD 9.83607
53 3QVP FAD 10.3825
54 3GDN FAD 10.929
55 3GDN HBX 10.929
56 1GVF PGH 10.929
57 1G8K MGD 11.2782
58 5EB4 FAD 11.4754
59 3B82 NAD 11.4754
60 1RKD RIB 12.5683
61 1RKD ADP 12.5683
62 4GA6 AMP 12.5683
63 3TWO NDP 13.1148
64 5CAE COA 14.2077
65 5CAE SIN 14.2077
66 4YRY NAD 14.2077
67 6EXF LYS 14.7541
68 1KQF MGD 18.0328
69 4HA6 FAD 21.8579
Pocket No.: 4; Query (leader) PDB : 3F81; Ligand: STT; 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: 3f81.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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