Receptor
PDB id Resolution Class Description Source Keywords
3LT2 2.5 Å EC: 1.3.1.9 ENOYL-ACP REDUCTASE FROM PLASMODIUM FALCIPARUM (PFENR) IN CO TRICLOSAN VARIANT T3 PLASMODIUM FALCIPARUM TRICLOSAN TRICLOSAN VARIANT ENOYL-ACP REDUCTASE OXIDOREDUP.FALCIPARUM
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSIS OF THE COMPLEXES OF ACYL CARRIER PROTEIN REDUCTASE OF PLASMODIUM FALCIP WITH TRICLOSAN VARIANTS TO ELUCIDATE THE IMPORTANCE DIFFERENT FUNCTIONAL GROUPS IN ENZYME INHIBITION IUBMB LIFE V. 62 467 20
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FT3 A:502;
B:602;
Valid;
Valid;
none;
none;
Ki = 0.38 uM
285.123 C13 H10 Cl2 O3 c1cc(...
NAD A:501;
B:601;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V35 2.5 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF EOYL-ACP REDUCTASE WITH NADH PLASMODIUM FALCIPARUM FABI NADH ENOYL-ACP REDUCTASE P.FALCIPARUM OXIDOREDUCTAS
Ref.: STRUCTURAL BASIS FOR THE VARIATION IN TRICLOSAN AFF ENOYL REDUCTASES. J.MOL.BIOL. V. 343 147 2004
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3LT2 Ki = 0.38 uM FT3 C13 H10 Cl2 O3 c1cc(c(cc1....
2 2OOS ic50 = 76 nM JPJ C20 H16 Cl2 O2 c1ccc(cc1)....
3 1V35 Ki = 96 pM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
5 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
6 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 1VRW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
8 1UH5 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
9 3AM3 Ki = 28 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 3LT1 Ki = 0.32 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
11 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
12 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
13 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
14 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3LT2 Ki = 0.38 uM FT3 C13 H10 Cl2 O3 c1cc(c(cc1....
2 2OOS ic50 = 76 nM JPJ C20 H16 Cl2 O2 c1ccc(cc1)....
3 1V35 Ki = 96 pM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
5 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
6 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 1VRW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
8 1UH5 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
9 3AM3 Ki = 28 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 3LT1 Ki = 0.32 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
11 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
12 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
13 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
14 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3LT2 Ki = 0.38 uM FT3 C13 H10 Cl2 O3 c1cc(c(cc1....
2 2OOS ic50 = 76 nM JPJ C20 H16 Cl2 O2 c1ccc(cc1)....
3 1V35 Ki = 96 pM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FT3; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 FT3 1 1
2 FT2 0.729167 0.862069
3 TCL 0.666667 0.758621
4 JPM 0.625 0.8
5 JPL 0.62069 0.705882
6 JPJ 0.614035 0.8
7 FT1 0.596154 0.766667
8 8PC 0.583333 0.648649
9 JPN 0.57377 0.774194
10 JPA 0.47619 0.6875
11 43F 0.465517 0.71875
12 2A9 0.458333 0.71875
Ligand no: 2; Ligand: NAD; Similar ligands found: 251
No: Ligand ECFP6 Tc MDL keys Tc
1 NAD IBO 0.885714 0.985915
2 NAD TDB 0.885714 0.985915
3 A3D 0.872727 0.986111
4 NHD 0.821429 0.972222
5 NAP 0.811966 0.986111
6 NFD 0.791304 0.946667
7 DND 0.765766 0.972603
8 AMP NAD 0.74359 0.972222
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 NDE 0.689922 0.972603
15 NAJ 0.683333 0.972222
16 NDC 0.679389 0.934211
17 NDO 0.674603 0.958904
18 N01 0.656 0.972222
19 CNA 0.642276 0.972603
20 NBP 0.621212 0.922078
21 NAD BBN 0.609929 0.876543
22 8ID 0.609756 0.922078
23 NAD CJ3 0.601399 0.845238
24 ADP MG 0.584906 0.957747
25 ADP BEF 0.584906 0.957747
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BA3 0.566038 0.958333
30 NAD NDT 0.565789 0.755319
31 M33 0.564815 0.918919
32 ADP PO3 0.563636 0.957747
33 ATP MG 0.563636 0.957747
34 AP5 0.560748 0.958333
35 B4P 0.560748 0.958333
36 BEF ADP 0.558559 0.931507
37 VO4 ADP 0.557522 0.932432
38 AT4 0.555556 0.894737
39 AN2 0.555556 0.918919
40 GAP 0.553571 0.932432
41 OOB 0.551724 0.972222
42 CA0 0.550459 0.932432
43 9JJ 0.546053 0.898734
44 ATP 0.545455 0.931507
45 HEJ 0.545455 0.931507
46 ACP 0.545455 0.906667
47 KG4 0.545455 0.932432
48 DQV 0.544 0.972222
49 ALF ADP 0.54386 0.883117
50 ANP MG 0.54386 0.945205
51 DAL AMP 0.543103 0.945205
52 8LQ 0.543103 0.92
53 AQP 0.540541 0.931507
54 APR 0.540541 0.931507
55 AR6 0.540541 0.931507
56 5FA 0.540541 0.931507
57 AGS 0.535714 0.883117
58 AD9 0.535714 0.906667
59 WAQ 0.533333 0.896104
60 ABM 0.53271 0.905405
61 45A 0.53271 0.905405
62 QA7 0.529915 0.907895
63 DLL 0.529412 0.972222
64 00A 0.529412 0.921053
65 AMP MG 0.528302 0.943662
66 ANP 0.526316 0.906667
67 NJP 0.526316 0.959459
68 ACQ 0.526316 0.906667
69 OAD 0.525 0.932432
70 ADX 0.522523 0.839506
71 8LE 0.521739 0.907895
72 5AL 0.521739 0.945205
73 A1R 0.521008 0.871795
74 9SN 0.520325 0.909091
75 A 0.518868 0.930556
76 AMP 0.518868 0.930556
77 50T 0.517857 0.893333
78 ATF 0.517241 0.894737
79 3OD 0.516393 0.932432
80 1ZZ 0.516393 0.851852
81 SON 0.513514 0.92
82 PRX 0.513274 0.881579
83 SRP 0.512821 0.92
84 8LH 0.512821 0.92
85 6YZ 0.512821 0.906667
86 3UK 0.512397 0.958904
87 9X8 0.512397 0.883117
88 ADP BMA 0.512397 0.932432
89 MYR AMP 0.512195 0.851852
90 NAJ PZO 0.510949 0.909091
91 NMN 0.509434 0.875
92 HQG 0.508475 0.918919
93 A3R 0.508333 0.871795
94 B5V 0.508197 0.945946
95 AMP DBH 0.507937 0.906667
96 A22 0.504202 0.945205
97 JNT 0.504132 0.906667
98 FA5 0.504 0.945946
99 ATP A 0.504 0.971831
100 ATP A A A 0.504 0.971831
101 B5M 0.504 0.933333
102 8QN 0.5 0.945205
103 NAX 0.496183 0.886076
104 PR8 0.495935 0.8625
105 ADQ 0.495868 0.932432
106 AMO 0.495868 0.92
107 4AD 0.495868 0.933333
108 PAJ 0.495868 0.873418
109 V2G 0.495726 0.884615
110 APC MG 0.495652 0.931507
111 A12 0.495495 0.894737
112 AP2 0.495495 0.894737
113 ALF ADP 3PG 0.492424 0.873418
114 AHZ 0.492308 0.851852
115 FYA 0.491935 0.918919
116 AHX 0.491803 0.884615
117 4UU 0.488372 0.933333
118 5SV 0.487603 0.8375
119 T99 0.487179 0.894737
120 TAT 0.487179 0.894737
121 APC 0.486957 0.894737
122 SRA 0.486239 0.881579
123 6V0 0.484848 0.909091
124 NAI 0.484848 0.921053
125 GTA 0.484615 0.898734
126 LAD 0.483871 0.873418
127 AU1 0.482456 0.906667
128 F2R 0.481752 0.831325
129 TXE 0.481203 0.921053
130 OMR 0.481203 0.841463
131 AF3 ADP 3PG 0.481203 0.873418
132 LAQ 0.480916 0.851852
133 G3A 0.48062 0.909091
134 B5Y 0.480315 0.933333
135 NB8 0.48 0.884615
136 TXA 0.48 0.92
137 BIS 0.48 0.871795
138 PTJ 0.48 0.884615
139 ME8 0.48 0.851852
140 139 0.477941 0.886076
141 LPA AMP 0.477273 0.851852
142 G5P 0.476923 0.909091
143 AFH 0.476923 0.873418
144 AR6 AR6 0.476923 0.958333
145 ARG AMP 0.476923 0.841463
146 25L 0.47619 0.945205
147 NAJ PYZ 0.475524 0.864198
148 9ZA 0.47541 0.896104
149 9ZD 0.47541 0.896104
150 OZV 0.47541 0.931507
151 25A 0.47541 0.958333
152 DZD 0.47482 0.897436
153 TXD 0.473684 0.921053
154 4UV 0.472868 0.933333
155 TYM 0.470149 0.945946
156 ADV 0.470085 0.894737
157 RBY 0.470085 0.894737
158 A7R 0.469231 0.857143
159 KMQ 0.46875 0.894737
160 4TA 0.467626 0.864198
161 48N 0.466165 0.884615
162 XAH 0.465116 0.851852
163 4UW 0.462687 0.897436
164 M24 0.461538 0.886076
165 80F 0.460993 0.853659
166 IOT 0.459854 0.821429
167 T5A 0.456522 0.853659
168 L3W 0.455882 0.92
169 EAD 0.455782 0.886076
170 MAP 0.455285 0.883117
171 GA7 0.454545 0.894737
172 BT5 0.453901 0.821429
173 A4P 0.452555 0.833333
174 UP5 0.451852 0.933333
175 PAP 0.445378 0.917808
176 AP0 0.445255 0.884615
177 4TC 0.445255 0.909091
178 YLP 0.444444 0.831325
179 P1H 0.443709 0.864198
180 AOC 0.442478 0.810811
181 Z5A 0.439189 0.833333
182 LMS 0.4375 0.817073
183 2A5 0.436975 0.857143
184 COD 0.43662 0.802326
185 ADJ 0.435714 0.841463
186 YLC 0.434783 0.851852
187 YLB 0.434783 0.831325
188 ATR 0.433333 0.90411
189 7MD 0.432836 0.851852
190 8X1 0.432 0.764045
191 G5A 0.429752 0.790698
192 PO4 PO4 A A A A PO4 0.429688 0.943662
193 TAD 0.42963 0.873418
194 D4F 0.428571 0.875
195 5AS 0.42735 0.770115
196 BTX 0.426573 0.831325
197 YLA 0.425532 0.831325
198 DSZ 0.425197 0.790698
199 NCN 0.424779 0.805556
200 UPA 0.42446 0.921053
201 8PZ 0.424242 0.811765
202 VMS 0.424 0.8
203 54H 0.424 0.8
204 9K8 0.423077 0.744444
205 N0B 0.422819 0.853659
206 6AD 0.422764 0.85
207 AYB 0.422535 0.821429
208 7D3 0.422414 0.844156
209 YLY 0.421769 0.821429
210 TSB 0.420635 0.809524
211 ODP 0.41958 0.922078
212 A5A 0.419355 0.819277
213 FB0 0.419355 0.775281
214 AV2 0.419355 0.855263
215 NNR 0.419048 0.739726
216 LEU LMS 0.418605 0.761364
217 649 0.417266 0.775281
218 H1Q 0.416667 0.917808
219 NMN AMP PO4 0.416667 0.933333
220 SSA 0.416 0.790698
221 P5A 0.415385 0.755556
222 LSS 0.414062 0.772727
223 52H 0.412698 0.790698
224 A2R 0.412698 0.918919
225 JB6 0.412214 0.896104
226 5N5 0.411215 0.783784
227 YSA 0.410448 0.811765
228 B1U 0.410448 0.786517
229 53H 0.409449 0.790698
230 5CA 0.409449 0.790698
231 ITT 0.408333 0.878378
232 7D4 0.408333 0.844156
233 NA7 0.407692 0.894737
234 5CD 0.407407 0.794521
235 0WD 0.406897 0.909091
236 A3P 0.40678 0.930556
237 HFD 0.406504 0.883117
238 JSQ 0.406504 0.883117
239 AVV 0.40625 0.860759
240 RAB 0.40566 0.808219
241 XYA 0.40566 0.808219
242 ADN 0.40566 0.808219
243 FDA 0.405063 0.823529
244 CUU 0.404959 0.905405
245 V47 0.404762 0.821918
246 GSU 0.40458 0.790698
247 7MC 0.404255 0.831325
248 NSS 0.403101 0.811765
249 6FA 0.402516 0.853659
250 PPS 0.4 0.817073
251 NVA LMS 0.4 0.784091
Similar Ligands (3D)
Ligand no: 1; Ligand: FT3; Similar ligands found: 167
No: Ligand Similarity coefficient
1 FB4 0.9775
2 J47 0.9670
3 DCN 0.9555
4 E9P 0.9520
5 JA3 0.9519
6 YUG 0.9512
7 8OB 0.9508
8 8OE 0.9489
9 TCC 0.9483
10 69K 0.9461
11 7ZO 0.9447
12 VIB 0.9389
13 C6Z 0.9376
14 W1G 0.9368
15 PV4 0.9323
16 MJ5 0.9318
17 CHV 0.9309
18 9W7 0.9298
19 CH8 0.9282
20 FPL 0.9281
21 A7Q 0.9253
22 4EU 0.9194
23 CUT 0.9149
24 M01 0.9148
25 IWH 0.9140
26 27M 0.9137
27 HVE 0.9136
28 TCT 0.9127
29 4MP 0.9094
30 S0F 0.9078
31 BGK 0.9069
32 6SY 0.9064
33 A8K 0.9063
34 LOX XYP 0.9050
35 A6H 0.9048
36 AWE 0.9045
37 KUP 0.9035
38 XYS XYS 0.9032
39 QTV 0.9031
40 DBE 0.9026
41 4WF 0.9016
42 JPB 0.9012
43 42M 0.9011
44 CC7 0.9010
45 XYP XIF 0.9006
46 XYP XYP 0.9002
47 H48 0.9000
48 9JH 0.9000
49 5R8 0.8996
50 JFS 0.8996
51 9AG 0.8977
52 PFT 0.8970
53 CUH 0.8964
54 HX8 0.8963
55 QTD 0.8954
56 XIF XYP 0.8954
57 G8V 0.8947
58 S1D 0.8944
59 EQW 0.8943
60 PW1 0.8938
61 9VQ 0.8938
62 N2Y 0.8937
63 S46 0.8935
64 AUV 0.8903
65 OUL 0.8901
66 LVP 0.8899
67 QTJ 0.8893
68 848 0.8890
69 5R9 0.8888
70 URI 0.8887
71 JSX 0.8885
72 JD7 0.8884
73 VBC 0.8884
74 TGW 0.8876
75 9ME 0.8875
76 A7K 0.8873
77 EXG 0.8871
78 5YA 0.8866
79 AX8 0.8860
80 2OH 0.8860
81 3W1 0.8858
82 CMP 0.8851
83 XYP XYS 0.8839
84 4K2 0.8837
85 16Z 0.8828
86 3IP 0.8815
87 X29 0.8815
88 TRP 0.8810
89 6DE 0.8810
90 ZKW 0.8809
91 Q9P 0.8806
92 DFL 0.8804
93 MW5 0.8804
94 XDN XYP 0.8802
95 NAL 0.8802
96 22F 0.8799
97 1EP 0.8796
98 SOJ 0.8795
99 XYP XDN 0.8793
100 4FP 0.8792
101 B5A 0.8792
102 LVY 0.8792
103 TI7 0.8782
104 MEX 0.8779
105 RK4 0.8775
106 7VF 0.8774
107 UMF 0.8771
108 KHP 0.8770
109 5DE 0.8768
110 0QX 0.8765
111 F63 0.8760
112 3VR 0.8759
113 JFZ 0.8754
114 3TC 0.8753
115 EF2 0.8752
116 MBY 0.8742
117 OJD 0.8735
118 TVZ 0.8730
119 IGP 0.8729
120 XDL XYP 0.8728
121 U4J 0.8727
122 8UY 0.8725
123 XYS AZI XYS 0.8716
124 H7S 0.8715
125 MTA 0.8714
126 JF5 0.8709
127 F4U 0.8702
128 OJ7 0.8701
129 BXZ 0.8700
130 NWL 0.8694
131 0OY 0.8693
132 ADN 0.8693
133 DCM 0.8684
134 CTN 0.8680
135 PV1 0.8679
136 I0D 0.8677
137 9VZ 0.8669
138 TYP 0.8662
139 HXY 0.8660
140 A4N 0.8657
141 FHI 0.8656
142 FMQ 0.8654
143 CQW 0.8635
144 A4B 0.8625
145 C4F 0.8616
146 YX1 0.8615
147 4HY 0.8613
148 11X 0.8611
149 4AF 0.8603
150 FCW 0.8600
151 VJJ 0.8598
152 GNW 0.8594
153 DTC 0.8591
154 AKD 0.8589
155 DBS 0.8582
156 GF7 0.8575
157 2GE 0.8569
158 6J3 0.8569
159 9HK 0.8567
160 J27 0.8563
161 GJB 0.8562
162 UV4 0.8556
163 LTT 0.8556
164 3WJ 0.8552
165 F91 0.8551
166 TMP 0.8547
167 HMZ 0.8526
Ligand no: 2; Ligand: NAD; Similar ligands found: 4
No: Ligand Similarity coefficient
1 NAD 1.0000
2 NDP 0.9403
3 TXP 0.8813
4 NZQ 0.8708
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V35; Ligand: NAI; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 1v35.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4D42 W0I 36.8794
2 4D42 NAP 36.8794
3 4D42 NAP 36.8794
4 4D42 W0I 36.8794
5 4D42 NAP 36.8794
6 4D42 W0I 36.8794
7 4D42 NAP 36.8794
8 4D42 W0I 36.8794
9 4D42 NAP 36.8794
10 4D42 W0I 36.8794
11 4D42 NAP 36.8794
12 4D42 W0I 36.8794
13 4D42 NAP 36.8794
14 4D42 W0I 36.8794
15 4D42 W0I 36.8794
16 4D42 NAP 36.8794
17 2WYV NAD 46.7433
Pocket No.: 2; Query (leader) PDB : 1V35; Ligand: NAI; 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: 1v35.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1V35; Ligand: NAI; Similar sites found with APoc: 17
This union binding pocket(no: 3) in the query (biounit: 1v35.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 4D42 NAP 36.8794
2 4D42 W0I 36.8794
3 4D42 W0I 36.8794
4 4D42 NAP 36.8794
5 4D42 NAP 36.8794
6 4D42 W0I 36.8794
7 4D42 NAP 36.8794
8 4D42 W0I 36.8794
9 4D42 NAP 36.8794
10 4D42 W0I 36.8794
11 4D42 NAP 36.8794
12 4D42 W0I 36.8794
13 4D42 NAP 36.8794
14 4D42 W0I 36.8794
15 4D42 W0I 36.8794
16 4D42 NAP 36.8794
17 2WYV NAD 46.7433
Pocket No.: 4; Query (leader) PDB : 1V35; Ligand: NAI; 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: 1v35.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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