Receptor
PDB id Resolution Class Description Source Keywords
3P2H 2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TOFI IN A TERNARY COMPLEX WITH AN INHIB MTA BURKHOLDERIA GLUMAE SYNTHASE ACYL-ACP BINDING SAM BINDING SIGNALING PROTEIN-IMTA COMPLEX SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: SMALL-MOLECULE INHIBITOR BINDING TO AN N-ACYL-HOMOS LACTONE SYNTHASE PROC.NATL.ACAD.SCI.USA V. 108 12089 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MTA A:204;
Valid;
none;
submit data
297.334 C11 H15 N5 O3 S CSC[C...
NOO A:300;
Valid;
none;
submit data
237.338 C14 H23 N O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3P2H 2 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TOFI IN A TERNARY COMPLEX WITH AN INHIB MTA BURKHOLDERIA GLUMAE SYNTHASE ACYL-ACP BINDING SAM BINDING SIGNALING PROTEIN-IMTA COMPLEX SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: SMALL-MOLECULE INHIBITOR BINDING TO AN N-ACYL-HOMOS LACTONE SYNTHASE PROC.NATL.ACAD.SCI.USA V. 108 12089 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3P2H - NOO C14 H23 N O2 CCCCCCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 3P2H - NOO C14 H23 N O2 CCCCCCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3P2H - NOO C14 H23 N O2 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTA; Similar ligands found: 256
No: Ligand ECFP6 Tc MDL keys Tc
1 MTA 1 1
2 DTA 0.786885 0.867647
3 3DH 0.777778 0.938462
4 RAB 0.758621 0.878788
5 XYA 0.758621 0.878788
6 ADN 0.758621 0.878788
7 DSH 0.705882 0.84507
8 5N5 0.704918 0.878788
9 A4D 0.693548 0.907692
10 5CD 0.693548 0.892308
11 EP4 0.6875 0.939394
12 M2T 0.676923 0.940298
13 A7D 0.657534 0.882353
14 5X8 0.64 0.895522
15 5AD 0.639344 0.857143
16 ZAS 0.628571 0.816901
17 AMP 0.628571 0.794521
18 A 0.628571 0.794521
19 A5D 0.623377 0.867647
20 SAH 0.615385 0.869565
21 ABM 0.60274 0.821918
22 J7C 0.60274 0.794521
23 AAT 0.6 0.797297
24 6RE 0.597222 0.783784
25 SRA 0.597222 0.776316
26 S4M 0.594595 0.84
27 AOC 0.589041 0.880597
28 AMP MG 0.589041 0.773333
29 MAO 0.586667 0.805195
30 S8M 0.583333 0.833333
31 A2D 0.581081 0.773333
32 A3N 0.581081 0.867647
33 5AS 0.578947 0.697674
34 GJV 0.573333 0.773333
35 BA3 0.565789 0.773333
36 A12 0.565789 0.74359
37 AP2 0.565789 0.74359
38 M33 0.564103 0.810811
39 AU1 0.564103 0.753247
40 MHZ 0.564103 0.805195
41 ADX 0.564103 0.719512
42 ADP 0.558442 0.773333
43 AP5 0.558442 0.773333
44 B4P 0.558442 0.773333
45 7D7 0.553846 0.794118
46 Y3J 0.552239 0.80303
47 AN2 0.551282 0.763158
48 SON 0.551282 0.74359
49 SXZ 0.550562 0.849315
50 PRX 0.55 0.8
51 A6D 0.545455 0.766234
52 CA0 0.544304 0.753247
53 ADP MG 0.544304 0.763158
54 SA8 0.54321 0.873239
55 AD9 0.54321 0.753247
56 EEM 0.542169 0.849315
57 BEF ADP 0.5375 0.74359
58 50T 0.5375 0.763158
59 SFG 0.5375 0.826087
60 ACP 0.5375 0.753247
61 ATP 0.5375 0.773333
62 ADP BEF 0.5375 0.74359
63 AR6 0.530864 0.773333
64 APR 0.530864 0.773333
65 5FA 0.530864 0.773333
66 APC 0.530864 0.74359
67 AQP 0.530864 0.773333
68 ANP 0.53012 0.753247
69 SAM 0.53012 0.875
70 SMM 0.529412 0.84
71 3AM 0.527027 0.756757
72 NEC 0.526316 0.823529
73 RBY 0.52439 0.74359
74 SAP 0.52439 0.75641
75 AGS 0.52439 0.75641
76 ADP PO3 0.52439 0.794521
77 ADV 0.52439 0.74359
78 5AL 0.52381 0.786667
79 VMS 0.523256 0.705882
80 54H 0.523256 0.705882
81 3AD 0.521739 0.863636
82 MTH 0.520548 0.984127
83 SAI 0.518072 0.830986
84 G5A 0.518072 0.678161
85 ATP MG 0.518072 0.763158
86 A5A 0.517647 0.722892
87 ME8 0.516484 0.797468
88 ACQ 0.511905 0.753247
89 GAP 0.511905 0.753247
90 TAT 0.511905 0.766234
91 S7M 0.511628 0.824324
92 8QN 0.511364 0.786667
93 CC5 0.507463 0.876923
94 A3G 0.506494 0.828571
95 A3P 0.506329 0.77027
96 52H 0.505747 0.697674
97 MTP 0.5 0.828571
98 ADP ALF 0.5 0.734177
99 MAP 0.5 0.734177
100 TSB 0.5 0.714286
101 7D5 0.5 0.714286
102 ATF 0.5 0.74359
103 ALF ADP 0.5 0.734177
104 53H 0.5 0.697674
105 DAL AMP 0.5 0.786667
106 5SV 0.494382 0.759494
107 25A 0.494382 0.773333
108 SSA 0.494253 0.678161
109 ANP MG 0.494253 0.734177
110 ADP VO4 0.494253 0.763158
111 SRP 0.494253 0.74359
112 VO4 ADP 0.494253 0.763158
113 2AM 0.493333 0.746667
114 26A 0.492958 0.867647
115 0UM 0.488889 0.810811
116 ADQ 0.488889 0.753247
117 LSS 0.488889 0.701149
118 DSZ 0.488889 0.678161
119 PAJ 0.488889 0.75
120 A1R 0.488889 0.725
121 3OD 0.483871 0.776316
122 62X 0.483516 0.815789
123 NVA LMS 0.483516 0.701149
124 AHX 0.483516 0.716049
125 A22 0.483146 0.763158
126 5CA 0.483146 0.678161
127 A3T 0.481928 0.880597
128 2VA 0.481928 0.855072
129 RP1 0.480519 0.75
130 SP1 0.480519 0.75
131 3L1 0.478873 0.8
132 3D1 0.478873 0.8
133 OAD 0.478261 0.776316
134 K15 0.478261 0.813333
135 LEU LMS 0.478261 0.701149
136 GEK 0.477778 0.833333
137 OOB 0.477778 0.763158
138 A3S 0.47561 0.84058
139 OVE 0.474359 0.74026
140 PR8 0.473118 0.698795
141 P5A 0.473118 0.648352
142 AMO 0.472527 0.74359
143 NSS 0.472527 0.678161
144 4AD 0.472527 0.734177
145 6MD 0.472222 0.893939
146 2FA 0.472222 0.816901
147 NOC 0.471429 0.791045
148 A2P 0.469136 0.756757
149 2BA 0.469136 0.767123
150 CMP 0.469136 0.777778
151 TXA 0.468085 0.766234
152 PTJ 0.468085 0.759494
153 1ZZ 0.468085 0.731707
154 QQX 0.467532 0.714286
155 00A 0.467391 0.725
156 DLL 0.467391 0.763158
157 5F1 0.465753 0.782609
158 MYR AMP 0.463158 0.731707
159 3UK 0.462366 0.753247
160 ADP BMA 0.462366 0.753247
161 ACK 0.461538 0.739726
162 QQY 0.461538 0.723684
163 GSU 0.457447 0.678161
164 A A 0.457447 0.773333
165 WAQ 0.457447 0.725
166 LAD 0.457447 0.707317
167 KAA 0.457447 0.655556
168 PPS 0.454545 0.698795
169 PAP 0.453488 0.76
170 NVA 2AD 0.453488 0.816901
171 NB8 0.452632 0.716049
172 JB6 0.452632 0.746835
173 FYA 0.452632 0.763158
174 BIS 0.452632 0.725
175 1DA 0.452055 0.878788
176 XAH 0.44898 0.690476
177 TYR AMP 0.44898 0.74359
178 VRT 0.448276 0.84507
179 SO8 0.448276 0.869565
180 25L 0.447917 0.763158
181 KB1 0.447917 0.786667
182 4UV 0.444444 0.734177
183 9SN 0.443299 0.716049
184 V3L 0.443182 0.773333
185 LAQ 0.441176 0.710843
186 7D3 0.439024 0.696203
187 ATP A A A 0.438776 0.783784
188 FA5 0.438776 0.74359
189 YAP 0.438776 0.734177
190 J1A 0.4375 0.740741
191 LPA AMP 0.436893 0.710843
192 J1C 0.435897 0.67033
193 AFH 0.435644 0.707317
194 7MD 0.435644 0.690476
195 4UU 0.435644 0.734177
196 J1B 0.434783 0.67033
197 YSA 0.434343 0.678161
198 TXD 0.432692 0.746835
199 4UW 0.432692 0.75
200 ARJ 0.432432 0.776119
201 MCF 0.432099 0.842857
202 KH3 0.431373 0.802632
203 TAD 0.431373 0.728395
204 GTA 0.431373 0.731707
205 4YB 0.431373 0.662921
206 AMP DBH 0.43 0.753247
207 IVH 0.428571 0.813333
208 AHZ 0.427184 0.731707
209 ARG AMP 0.427184 0.682353
210 3NZ 0.427083 0.833333
211 7C5 0.425743 0.773333
212 G3A 0.425743 0.716049
213 2A5 0.425287 0.708861
214 7MC 0.424528 0.694118
215 AP0 0.424528 0.7375
216 TT8 0.423913 0.898551
217 YLP 0.423077 0.694118
218 48N 0.423077 0.7375
219 CNA 0.422018 0.74359
220 AR6 AR6 0.421569 0.773333
221 G5P 0.421569 0.716049
222 ATR 0.420455 0.746667
223 101 0.419753 0.714286
224 D3Y 0.419355 0.816901
225 NXX 0.419048 0.74359
226 NAX 0.419048 0.698795
227 DND 0.419048 0.74359
228 6V0 0.419048 0.716049
229 NAI 0.419048 0.725
230 7D4 0.418605 0.696203
231 A A A 0.416667 0.763158
232 OMR 0.415094 0.722892
233 TXE 0.415094 0.725
234 649 0.415094 0.648352
235 D5M 0.414634 0.714286
236 DA 0.414634 0.714286
237 T5A 0.412844 0.694118
238 139 0.412844 0.698795
239 ADJ 0.412844 0.702381
240 YLB 0.411215 0.714286
241 YLC 0.411215 0.710843
242 J1D 0.410714 0.628866
243 AYB 0.409091 0.705882
244 A2R 0.408602 0.763158
245 A4P 0.407407 0.659091
246 UP5 0.40566 0.734177
247 NAD IBO 0.405405 0.75641
248 IOT 0.40367 0.666667
249 6CR 0.402597 0.805556
250 WSA 0.401869 0.686047
251 TYM 0.401869 0.74359
252 LA8 ALF 3PG 0.401869 0.707317
253 ALF ADP 3PG 0.401869 0.707317
254 AF3 ADP 3PG 0.401869 0.707317
255 4TA 0.401786 0.702381
256 YLA 0.4 0.674419
Ligand no: 2; Ligand: NOO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NOO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3P2H; Ligand: NOO; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 3p2h.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CNT COA 0.008871 0.409 None
2 2G30 ALA ALA PHE 0.007179 0.40375 0.995025
3 3E7S AT2 0.002845 0.45071 2.48756
4 1P0H COA 0.01926 0.42363 2.48756
5 1P0H ACO 0.01981 0.42363 2.48756
6 5M6N 7H9 0.01956 0.40418 2.54237
7 4MTI 2DX 0.01306 0.41411 2.6087
8 4KBA 1QM 0.01097 0.41234 2.71903
9 1KUV CA5 0.003665 0.43353 2.98507
10 4I4B NAD 0.03532 0.40846 2.98507
11 3G5D 1N1 0.01457 0.42424 3.48259
12 1IID NHM 0.01164 0.41888 3.48259
13 5X8G S0N 0.01772 0.4178 3.48259
14 4JD3 COA 0.02807 0.40231 3.48259
15 4K7O EKZ 0.01797 0.40551 3.57143
16 1M4I KAN 0.002779 0.44526 3.8674
17 1M4I PAP 0.002779 0.44526 3.8674
18 1M4I COA 0.002779 0.44526 3.8674
19 2WSA 646 0.005924 0.4589 3.9801
20 2WSA MYA 0.005924 0.4589 3.9801
21 4UWJ MYA 0.00653 0.44787 3.9801
22 4UWJ 7L5 0.00653 0.44787 3.9801
23 3QH2 3NM 0.01845 0.40546 4.47761
24 1JG3 VAL TYR PRO IAS HIS ALA 0.001726 0.40288 4.47761
25 5FVJ ACO 0.01085 0.40643 4.81928
26 1QSR ACO 0.003504 0.42575 4.93827
27 4TWP AXI 0.04049 0.40787 4.97512
28 4WHZ 3NL 0.0239 0.40906 5.47264
29 4Z24 FAD 0.02535 0.40533 5.47264
30 4P5Z Q7M 0.02282 0.40197 5.47264
31 3QXV MTX 0.007602 0.40008 5.55556
32 2VEZ G6P 0.008787 0.41465 5.78947
33 2VEZ ACO 0.01248 0.40632 5.78947
34 4C2X NHW 0.005367 0.43494 5.97015
35 5LRT ADP 0.002659 0.43116 5.97015
36 5A5W GUO 0.009992 0.42205 5.97015
37 4YVN EBS 0.01844 0.40583 5.97015
38 3W6C NAG NAG 0.01665 0.40053 6.01093
39 3H0L ADP 0.003927 0.43434 6.38298
40 3E7O 35F 0.006477 0.42205 6.96517
41 2GU8 796 0.02146 0.41592 6.96517
42 1I1E DM2 0.002394 0.45041 7.9602
43 5FLJ QUE 0.009455 0.40143 8.60215
44 1GXO ADA ADA ADA 0.02462 0.40095 8.95522
45 1QKQ MAN 0.0003147 0.51064 9.15493
46 2FKA BEF 0.007244 0.43648 9.30233
47 4B0T ADP 0.003943 0.42343 9.45274
48 2YNE YNE 0.01023 0.4472 10.4478
49 2YNE NHW 0.01023 0.4472 10.4478
50 2YNC YNC 0.003382 0.44008 10.4478
51 5H86 BCO 0.003395 0.43094 11.3095
52 5HCY 60D 0.02031 0.40912 16.9154
53 1DMH LIO 0.01473 0.41493 20.8955
54 5JPH COA 0.0009821 0.44316 21.5278
Pocket No.: 2; Query (leader) PDB : 3P2H; Ligand: MTA; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 3p2h.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FCZ 156 0.01549 0.41108 1.49254
2 4ISK 1JY 0.008804 0.41557 1.99005
3 4KNZ CB3 0.01051 0.41061 1.99005
4 1SYN F89 0.01403 0.40234 1.99005
5 1KEW TYD 0.02903 0.42498 2.48756
6 4ANP 3QI 0.009994 0.43546 3.48259
7 5ECP GSH 0.0106 0.41462 3.48259
8 2O7B HC4 0.02018 0.40005 3.48259
9 2BJ4 OHT 0.01577 0.41011 3.9801
10 4MGB XDH 0.0154 0.40786 3.9801
11 4TUZ 36J 0.01419 0.4076 3.9801
12 1QK3 5GP 0.03304 0.4002 3.9801
13 3KRO DST 0.02549 0.41267 4.0146
14 3KRO IPE 0.02549 0.41267 4.0146
15 2LBD REA 0.02906 0.40715 4.86891
16 1QM5 GLC GLC GLC PO4 SGC GLC 0.03399 0.40176 4.97512
17 1N7G GDR 0.04697 0.41772 5.47264
18 5MY8 RXZ 0.01784 0.41673 5.47264
19 5DEP UD1 0.03187 0.41148 5.97015
20 3P9T TCL 0.01047 0.41265 6.96517
21 1OE0 TTP 0.02859 0.41263 7.46269
22 4R33 TRP 0.02973 0.4074 7.9602
23 4R33 SAH 0.02973 0.4074 7.9602
24 4DM8 REA 0.01898 0.40677 8.61423
25 2AAZ CB3 0.005801 0.42834 11.9403
26 3OLL EST 0.01594 0.41079 13.9303
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