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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 293 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 250 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 204 families.
1 3P2H - NOO C14 H23 N O2 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTA; Similar ligands found: 267
No: Ligand ECFP6 Tc MDL keys Tc
1 MTA 1 1
2 DTA 0.786885 0.867647
3 3DH 0.777778 0.938462
4 ADN 0.758621 0.878788
5 RAB 0.758621 0.878788
6 XYA 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 AMP 0.628571 0.794521
17 A 0.628571 0.794521
18 ZAS 0.628571 0.816901
19 LMS 0.628571 0.719512
20 A5D 0.623377 0.867647
21 SAH 0.615385 0.869565
22 ABM 0.60274 0.821918
23 J7C 0.60274 0.794521
24 AAT 0.6 0.797297
25 6RE 0.597222 0.783784
26 SRA 0.597222 0.776316
27 S4M 0.594595 0.84
28 AOC 0.589041 0.880597
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 A12 0.565789 0.74359
36 AP2 0.565789 0.74359
37 BA3 0.565789 0.773333
38 AU1 0.564103 0.753247
39 ADX 0.564103 0.719512
40 M33 0.564103 0.810811
41 MHZ 0.564103 0.805195
42 B4P 0.558442 0.773333
43 AP5 0.558442 0.773333
44 ADP 0.558442 0.773333
45 7D7 0.553846 0.794118
46 Y3J 0.552239 0.80303
47 AN2 0.551282 0.763158
48 AT4 0.551282 0.766234
49 SON 0.551282 0.74359
50 SXZ 0.550562 0.849315
51 PRX 0.55 0.8
52 A6D 0.545455 0.766234
53 CA0 0.544304 0.753247
54 AD9 0.54321 0.753247
55 SA8 0.54321 0.873239
56 EEM 0.542169 0.849315
57 ACP 0.5375 0.753247
58 SFG 0.5375 0.826087
59 50T 0.5375 0.763158
60 HEJ 0.5375 0.773333
61 ATP 0.5375 0.773333
62 5FA 0.530864 0.773333
63 AQP 0.530864 0.773333
64 APC 0.530864 0.74359
65 APR 0.530864 0.773333
66 AR6 0.530864 0.773333
67 ANP 0.53012 0.753247
68 SAM 0.53012 0.875
69 SMM 0.529412 0.84
70 3AM 0.527027 0.756757
71 NEC 0.526316 0.823529
72 RBY 0.52439 0.74359
73 AGS 0.52439 0.75641
74 SAP 0.52439 0.75641
75 ADP PO3 0.52439 0.794521
76 ADV 0.52439 0.74359
77 5AL 0.52381 0.786667
78 54H 0.523256 0.705882
79 VMS 0.523256 0.705882
80 3AD 0.521739 0.863636
81 MTH 0.520548 0.984127
82 G5A 0.518072 0.678161
83 SAI 0.518072 0.830986
84 A5A 0.517647 0.722892
85 ME8 0.516484 0.797468
86 GAP 0.511905 0.753247
87 ACQ 0.511905 0.753247
88 T99 0.511905 0.766234
89 TAT 0.511905 0.766234
90 S7M 0.511628 0.824324
91 8QN 0.511364 0.786667
92 9ZD 0.511364 0.769231
93 9ZA 0.511364 0.769231
94 CC5 0.507463 0.876923
95 A3G 0.506494 0.828571
96 A3P 0.506329 0.77027
97 52H 0.505747 0.697674
98 NVA LMS 0.5 0.693182
99 7D5 0.5 0.714286
100 8X1 0.5 0.655556
101 53H 0.5 0.697674
102 ALF ADP 0.5 0.734177
103 ATF 0.5 0.74359
104 TSB 0.5 0.714286
105 MTP 0.5 0.828571
106 MAP 0.5 0.734177
107 ADP ALF 0.5 0.734177
108 DAL AMP 0.5 0.786667
109 25A 0.494382 0.773333
110 5SV 0.494382 0.759494
111 VO4 ADP 0.494253 0.763158
112 6YZ 0.494253 0.753247
113 ADP VO4 0.494253 0.763158
114 SRP 0.494253 0.74359
115 SSA 0.494253 0.678161
116 2AM 0.493333 0.746667
117 26A 0.492958 0.867647
118 PAJ 0.488889 0.75
119 LSS 0.488889 0.701149
120 A1R 0.488889 0.725
121 DSZ 0.488889 0.678161
122 ADQ 0.488889 0.753247
123 0UM 0.488889 0.810811
124 A3R 0.488889 0.725
125 3OD 0.483871 0.776316
126 AHX 0.483516 0.716049
127 62X 0.483516 0.815789
128 5CA 0.483146 0.678161
129 A22 0.483146 0.763158
130 A3T 0.481928 0.880597
131 2VA 0.481928 0.855072
132 RP1 0.480519 0.75
133 SP1 0.480519 0.75
134 3L1 0.478873 0.8
135 3D1 0.478873 0.8
136 OAD 0.478261 0.776316
137 LEU LMS 0.478261 0.693182
138 9X8 0.478261 0.779221
139 K15 0.478261 0.813333
140 OOB 0.477778 0.763158
141 GEK 0.477778 0.833333
142 A3S 0.47561 0.84058
143 OVE 0.474359 0.74026
144 P5A 0.473118 0.648352
145 PR8 0.473118 0.698795
146 NSS 0.472527 0.678161
147 4AD 0.472527 0.734177
148 AMO 0.472527 0.74359
149 2FA 0.472222 0.816901
150 6MD 0.472222 0.893939
151 NOC 0.471429 0.791045
152 NVA 2AD 0.470588 0.833333
153 A2P 0.469136 0.756757
154 2BA 0.469136 0.767123
155 CMP 0.469136 0.777778
156 9K8 0.468085 0.674157
157 PTJ 0.468085 0.759494
158 TXA 0.468085 0.766234
159 1ZZ 0.468085 0.731707
160 QQX 0.467532 0.714286
161 DLL 0.467391 0.763158
162 00A 0.467391 0.725
163 5F1 0.465753 0.782609
164 MYR AMP 0.463158 0.731707
165 3UK 0.462366 0.753247
166 ADP BMA 0.462366 0.753247
167 QQY 0.461538 0.723684
168 ACK 0.461538 0.739726
169 WAQ 0.457447 0.725
170 LAD 0.457447 0.707317
171 A A 0.457447 0.773333
172 B5V 0.457447 0.74359
173 GSU 0.457447 0.678161
174 KAA 0.457447 0.655556
175 PPS 0.454545 0.698795
176 B5Y 0.453608 0.75641
177 B5M 0.453608 0.75641
178 PAP 0.453488 0.76
179 BIS 0.452632 0.725
180 JB6 0.452632 0.746835
181 NB8 0.452632 0.716049
182 FYA 0.452632 0.763158
183 1DA 0.452055 0.878788
184 XAH 0.44898 0.690476
185 SO8 0.448276 0.869565
186 VRT 0.448276 0.84507
187 25L 0.447917 0.763158
188 KB1 0.447917 0.786667
189 4UV 0.444444 0.734177
190 9SN 0.443299 0.716049
191 V3L 0.443182 0.773333
192 LAQ 0.441176 0.710843
193 7D3 0.439024 0.696203
194 FA5 0.438776 0.74359
195 YAP 0.438776 0.734177
196 ATP A A A 0.438776 0.783784
197 8PZ 0.438776 0.678161
198 J1A 0.4375 0.740741
199 LPA AMP 0.436893 0.710843
200 J1C 0.435897 0.67033
201 7MD 0.435644 0.690476
202 AFH 0.435644 0.707317
203 GA7 0.435644 0.789474
204 4UU 0.435644 0.734177
205 J1B 0.434783 0.67033
206 YSA 0.434343 0.678161
207 4UW 0.432692 0.75
208 TXD 0.432692 0.746835
209 ARJ 0.432432 0.776119
210 MCF 0.432099 0.842857
211 GTA 0.431373 0.731707
212 TAD 0.431373 0.728395
213 KH3 0.431373 0.802632
214 4YB 0.431373 0.662921
215 TYR AMP 0.43 0.734177
216 AMP DBH 0.43 0.753247
217 IVH 0.428571 0.813333
218 AHZ 0.427184 0.731707
219 3NZ 0.427083 0.833333
220 7C5 0.425743 0.773333
221 G3A 0.425743 0.716049
222 2A5 0.425287 0.708861
223 7MC 0.424528 0.694118
224 AP0 0.424528 0.7375
225 TT8 0.423913 0.898551
226 YLP 0.423077 0.694118
227 48N 0.423077 0.7375
228 CNA 0.422018 0.74359
229 ARG AMP 0.421569 0.682353
230 AR6 AR6 0.421569 0.773333
231 G5P 0.421569 0.716049
232 ATR 0.420455 0.746667
233 101 0.419753 0.714286
234 D3Y 0.419355 0.816901
235 NXX 0.419048 0.74359
236 DND 0.419048 0.74359
237 6V0 0.419048 0.716049
238 NAX 0.419048 0.698795
239 NAI 0.419048 0.725
240 7D4 0.418605 0.696203
241 DQV 0.417476 0.763158
242 A A A 0.416667 0.763158
243 OMR 0.415094 0.722892
244 TXE 0.415094 0.725
245 649 0.415094 0.648352
246 D5M 0.414634 0.714286
247 DA 0.414634 0.714286
248 139 0.412844 0.698795
249 T5A 0.412844 0.694118
250 ADJ 0.412844 0.702381
251 YLB 0.411215 0.714286
252 YLC 0.411215 0.710843
253 F0P 0.411215 0.797297
254 8Q2 0.411215 0.655556
255 J1D 0.410714 0.628866
256 AYB 0.409091 0.705882
257 A2R 0.408602 0.763158
258 A4P 0.407407 0.659091
259 UP5 0.40566 0.734177
260 F2R 0.405405 0.674419
261 IOT 0.40367 0.666667
262 6CR 0.402597 0.805556
263 WSA 0.401869 0.686047
264 TYM 0.401869 0.74359
265 AF3 ADP 3PG 0.401869 0.707317
266 4TA 0.401786 0.702381
267 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 with APoc: 119
This union binding pocket(no: 1) in the query (biounit: 3p2h.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6GNO XDI None
2 2VSL MAA LYS PRO PHE None
3 2CNT COA None
4 5VM6 9EG None
5 5OF1 SAL None
6 2G30 ALA ALA PHE 0.995025
7 2W5P CL8 1.34228
8 6BR8 6OU 1.99005
9 5OSW DIU 1.99005
10 3CM2 X23 2.30769
11 4K55 H6P 2.41935
12 3E7S AT2 2.48756
13 3GD8 GOL 2.48756
14 1P0H COA 2.48756
15 4CU1 71S 2.48756
16 5G6U YJM 2.48756
17 5M6N 7H9 2.54237
18 4MTI 2DX 2.6087
19 4KBA 1QM 2.71903
20 5C9P FUC 2.98507
21 6E1Q CFA 2.98507
22 1KUV CA5 2.98507
23 4D4U FUC GAL NAG 2.98507
24 5XVG 8FX 2.98507
25 5U97 PIT 2.98507
26 4I4B NAD 2.98507
27 3H5N ATP 2.98507
28 3UW4 MAA CHG PRO 0DQ 3.26087
29 1QSM ACO 3.28947
30 6F5W KG1 3.48259
31 3G5D 1N1 3.48259
32 1IID NHM 3.48259
33 5X8G S0N 3.48259
34 2XVD AS6 3.48259
35 4AVV CD 3.48259
36 4Y7E BMA BMA BMA 3.48259
37 4JD3 PLM 3.48259
38 4JD3 COA 3.48259
39 4AFH L0B 3.48259
40 2Q4V ACO 3.52941
41 4K7O EKZ 3.57143
42 1M4I PAP 3.8674
43 1M4I KAN 3.8674
44 1M4I COA 3.8674
45 2GTF P1R 3.88889
46 2WSA 646 3.9801
47 2WSA MYA 3.9801
48 4UWJ 7L5 3.9801
49 4UWJ MYA 3.9801
50 5AE2 FYC 3.9801
51 6DIO NAD 3.9801
52 5KK4 44E 4.16667
53 6CAM BGC 4.47761
54 1JG3 VAL TYR PRO IAS HIS ALA 4.47761
55 4D52 GIV 4.47761
56 4D52 GXL 4.47761
57 4RF7 ARG 4.47761
58 3QH2 3NM 4.47761
59 2XHK AKG 4.47761
60 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 4.47761
61 5FVJ ACO 4.81928
62 1QSR ACO 4.93827
63 5TVJ COA 4.97512
64 5TVJ 7LF 4.97512
65 5M90 JIF 4.97512
66 6AM8 TRP 4.97512
67 2HPL ASP ASP LEU TYR GLY 5
68 3E3U NVC 5.07614
69 1IYK MYA 5.47264
70 4WHZ 3NL 5.47264
71 4Z24 FAD 5.47264
72 4P5Z Q7M 5.47264
73 3QXV MTX 5.55556
74 5O2Z FLC 5.88235
75 4C2X NHW 5.97015
76 5LRT ADP 5.97015
77 5A5W GUO 5.97015
78 4YVN EBS 5.97015
79 6GWR FEW 5.97015
80 3W6C NAG NAG 6.01093
81 3H0L ADP 6.38298
82 1LSH PLD 6.46766
83 3PP0 03Q 6.46766
84 3D2M COA 6.46766
85 2JDC CAO 6.84932
86 3UW5 MAA CHG PRO 0DQ 6.89655
87 3E7O 35F 6.96517
88 2GU8 796 6.96517
89 6CZI 38E 7.14286
90 5FPE 3TR 7.46269
91 5EO8 TFU 7.46269
92 1I1E DM2 7.9602
93 1MJT ITU 7.9602
94 5YJS SAL 7.9602
95 5YGE ACO 8.04598
96 4D57 ARG AMP 8.45771
97 2Q1W NAD 8.45771
98 5FLJ QUE 8.60215
99 1GXO ADA ADA ADA 8.95522
100 1QKQ MAN 9.15493
101 2FKA BEF 9.30233
102 4B0T ADP 9.45274
103 5MU6 MYA 9.95025
104 5MU6 KFK 9.95025
105 1YFS ALA 10.4478
106 2YNE NHW 10.4478
107 2YNE YNE 10.4478
108 2YNC YNC 10.4478
109 3VPD CIT 10.4478
110 1PVC ILE SER GLU VAL 10.9453
111 1I1D 16G 11.1801
112 1I1D COA 11.1801
113 5H86 BCO 11.3095
114 3SAO DBH 13.125
115 6FMC DUE 13.2911
116 3WH2 FLC 14.966
117 5HCY 60D 16.9154
118 1DMH LIO 20.8955
119 5JPH COA 21.5278
Pocket No.: 2; Query (leader) PDB : 3P2H; Ligand: MTA; Similar sites found with APoc: 49
This union binding pocket(no: 2) in the query (biounit: 3p2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1FCZ 156 1.49254
2 3GWT 066 1.69972
3 4E2J MOF 1.99005
4 4ISK 1JY 1.99005
5 4GEV CB3 1.99005
6 4MUS 2D8 1.99005
7 4MUS LY0 1.99005
8 1SYN F89 1.99005
9 1KEW TYD 2.48756
10 4KBY C2E 2.98507
11 4P6W MOF 2.98507
12 4ANP 3QI 3.48259
13 3VBK 0FX 3.48259
14 5ECP GSH 3.48259
15 6F9Q NAD 3.48259
16 2QYK NPV 3.48259
17 5K7H IVC 3.48259
18 3VBK COA 3.48259
19 2O7B HC4 3.48259
20 2BJ4 OHT 3.9801
21 4MGB XDH 3.9801
22 4TUZ 36J 3.9801
23 4MG8 27J 3.9801
24 1MV8 GDX 3.9801
25 1QK3 5GP 3.9801
26 3KRO IPE 4.0146
27 3KRO DST 4.0146
28 3NRR D16 4.47761
29 3NRR UMP 4.47761
30 2LBD REA 4.86891
31 4ZAC 4LU 4.97512
32 1QM5 GLC GLC GLC PO4 SGC GLC 4.97512
33 1N7G GDR 5.47264
34 5DEP UD1 5.97015
35 6C6O ENG 5.97015
36 3RYC GTP 6.46766
37 3P9T TCL 6.96517
38 1OE0 TTP 7.46269
39 6HTO 5AD 7.9602
40 6HTO MET 7.9602
41 4DM8 REA 8.61423
42 1XAP TTB 8.61423
43 1GA8 DEL 8.95522
44 5LP1 71H 9.45274
45 6CC0 EWM 9.95025
46 2AAZ CB3 11.9403
47 4KXQ APR 12.9353
48 3OLL EST 13.9303
49 1F28 F89 18.408
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