Receptor
PDB id Resolution Class Description Source Keywords
5ACN 2.1 Å EC: 4.2.1.3 STRUCTURE OF ACTIVATED ACONITASE. FORMATION OF THE (4FE-4S) THE CRYSTAL SUS SCROFA LYASE(CARBON-OXYGEN)
Ref.: STRUCTURE OF ACTIVATED ACONITASE: FORMATION OF THE CLUSTER IN THE CRYSTAL. PROC.NATL.ACAD.SCI.USA V. 86 3639 1989
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F3S A:999;
 Part of Protein;
 none;
 submit data
295.795 Fe3 S4 S1[Fe...
SO4 A:998;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
TRC A:899;
 Valid;
 none;
 submit data
176.124 C6 H8 O6 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C96 1.81 Å EC: 4.2.1.3 S642A:CITRATE COMPLEX OF ACONITASE BOS TAURUS LYASE TRICARBOXYLIC ACID CYCLE IRON-SULFUR MITOCHONDRIONPEPTIDE 4FE-4S
Ref.: THE MECHANISM OF ACONITASE: 1.8 A RESOLUTION CRYSTA STRUCTURE OF THE S642A:CITRATE COMPLEX. PROTEIN SCI. V. 8 2655 1999
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TRC; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 TRC 1 1
2 HCT 0.518519 0.833333
3 LMR 0.478261 0.666667
4 MLT 0.478261 0.666667
5 JYD 0.458333 0.7
6 3HG 0.454545 0.7
7 MYQ 0.407407 0.608696
Similar Ligands (3D)
Ligand no: 1; Ligand: TRC; Similar ligands found: 330
No: Ligand Similarity coefficient
1 NCD 0.9720
2 FLC 0.9655
3 TRA 0.9635
4 CIT 0.9632
5 1AL 0.9507
6 ICT 0.9452
7 ZZ8 0.9438
8 OMD 0.9403
9 PHT 0.9385
10 P4B 0.9378
11 ATH 0.9351
12 0GY 0.9343
13 NFQ 0.9326
14 EKN 0.9289
15 AVI 0.9280
16 HMQ 0.9273
17 NTM 0.9259
18 DNF 0.9237
19 5XB 0.9234
20 NTC 0.9232
21 GLY LEU 0.9228
22 NLQ 0.9222
23 AN0 0.9219
24 HQ9 0.9218
25 6XI 0.9192
26 3AL 0.9184
27 PDC 0.9184
28 GLY PRO 0.9179
29 AIN 0.9172
30 41K 0.9163
31 SKM 0.9162
32 GLY ASP 0.9160
33 GZ8 0.9158
34 SIF 0.9157
35 SC2 0.9145
36 2AL 0.9144
37 5HY 0.9143
38 D1X 0.9143
39 ORO 0.9143
40 NVU 0.9137
41 0LH 0.9135
42 KLW 0.9131
43 K2P 0.9131
44 VNL 0.9124
45 CCB 0.9120
46 7A2 0.9116
47 QAS 0.9114
48 0FA 0.9106
49 HJ7 0.9104
50 JKZ 0.9104
51 VPR 0.9103
52 AVJ 0.9100
53 DOR 0.9100
54 YQA 0.9096
55 QM1 0.9092
56 9SE 0.9087
57 2ZQ 0.9083
58 II6 0.9075
59 791 0.9069
60 GV9 0.9069
61 J01 0.9063
62 2CG 0.9054
63 7A3 0.9053
64 152 0.9044
65 IAC 0.9043
66 NLG 0.9040
67 IPM 0.9040
68 OEM 0.9039
69 OVM 0.9034
70 NQM 0.9031
71 3MB 0.9027
72 34D 0.9025
73 V55 0.9021
74 ENL 0.9019
75 8EW 0.9017
76 OTD 0.9012
77 NIG 0.9006
78 LSA 0.9004
79 GM7 0.9002
80 60Q 0.9000
81 DHK 0.8998
82 XQB 0.8993
83 FOT 0.8993
84 OW4 0.8992
85 GJS 0.8992
86 MAH 0.8990
87 AOR 0.8987
88 OXC 0.8987
89 CDV 0.8986
90 N8P 0.8985
91 F12 0.8979
92 CDT 0.8978
93 AS3 0.8978
94 IJZ 0.8976
95 GBN 0.8975
96 DIG 0.8972
97 DNC 0.8969
98 AME 0.8965
99 AW5 0.8964
100 HCA 0.8958
101 AKH 0.8949
102 IPZ 0.8948
103 EV0 0.8943
104 6CS 0.8943
105 0GZ 0.8940
106 R9S 0.8939
107 GTR 0.8939
108 3MF 0.8934
109 BRR 0.8931
110 2PG 0.8930
111 8GL 0.8927
112 GLU 0.8926
113 PD2 0.8923
114 QAT 0.8922
115 8XQ 0.8921
116 6LW 0.8921
117 PEZ 0.8920
118 DII 0.8915
119 HLD 0.8915
120 OHP 0.8915
121 EUG 0.8910
122 GAB 0.8910
123 4HM 0.8908
124 Q6T 0.8905
125 PRZ 0.8904
126 KMH 0.8902
127 7QD 0.8901
128 V6F 0.8901
129 S76 0.8900
130 GTQ 0.8898
131 0CG 0.8897
132 BZS 0.8894
133 XSP 0.8893
134 3HB 0.8891
135 HA7 0.8886
136 OW7 0.8883
137 AVO 0.8882
138 MLE 0.8880
139 87L 0.8880
140 BGC 0.8876
141 ALA LEU 0.8875
142 A13 0.8875
143 7UC 0.8874
144 6R8 0.8874
145 2MN 0.8871
146 42C 0.8868
147 KTA 0.8867
148 8WQ 0.8862
149 M44 0.8861
150 3PO 0.8861
151 256 0.8859
152 GLY MET 0.8857
153 5RG 0.8856
154 4CS 0.8854
155 AUD 0.8853
156 UAN 0.8849
157 M3S 0.8849
158 5UK 0.8848
159 12M 0.8843
160 TIU 0.8843
161 PFL 0.8843
162 FBU 0.8842
163 3HP 0.8839
164 3AB 0.8838
165 GLC 0.8836
166 53C 0.8828
167 3S4 0.8828
168 G8M 0.8827
169 DBJ 0.8825
170 TSR 0.8822
171 4TE 0.8819
172 AKG 0.8817
173 F31 0.8815
174 9TZ 0.8815
175 4WK 0.8812
176 MEV 0.8811
177 R1P 0.8811
178 7ZE 0.8809
179 C2U 0.8807
180 4ME 0.8806
181 LGC 0.8805
182 HLZ 0.8804
183 DMO 0.8800
184 7VS 0.8797
185 QIC 0.8797
186 9J3 0.8795
187 GLN 0.8795
188 APG 0.8793
189 MJ2 0.8793
190 ZZ3 0.8793
191 3OC 0.8792
192 5ZZ 0.8788
193 1N4 0.8785
194 PPK 0.8782
195 2FG 0.8781
196 GDE 0.8781
197 2A7 0.8781
198 G4D 0.8780
199 F0J 0.8778
200 GCB 0.8778
201 G88 0.8776
202 GAL 0.8774
203 4XV 0.8772
204 MBG 0.8772
205 7WR 0.8771
206 EVA 0.8769
207 MQB 0.8769
208 B2J 0.8768
209 TPO 0.8768
210 7NI 0.8762
211 UNC 0.8761
212 NMJ 0.8760
213 ASC 0.8760
214 MIC 0.8759
215 GUN 0.8757
216 NGT 0.8753
217 VOH 0.8752
218 M5N 0.8752
219 5WY 0.8752
220 ADA 0.8752
221 AH8 0.8751
222 43W 0.8749
223 PZI 0.8748
224 1U1 0.8748
225 LT8 0.8748
226 O2A 0.8747
227 SF6 0.8747
228 9MG 0.8744
229 BMA 0.8739
230 ZWZ 0.8735
231 LPK 0.8735
232 XAN 0.8730
233 8GC 0.8728
234 3NT 0.8728
235 B09 0.8724
236 CAX 0.8720
237 GLA 0.8720
238 9DG 0.8719
239 HJP 0.8719
240 1P3 0.8719
241 MO8 0.8718
242 X1R 0.8717
243 MCO 0.8715
244 ONL 0.8714
245 FA3 0.8714
246 FBG 0.8713
247 NGO 0.8712
248 HHT 0.8711
249 SXS 0.8710
250 5XW 0.8709
251 8S0 0.8707
252 TAG 0.8707
253 GLO 0.8697
254 512 0.8693
255 463 0.8692
256 2LP 0.8690
257 BDP 0.8688
258 OIA 0.8685
259 3CR 0.8683
260 98J 0.8681
261 CFA 0.8681
262 EPR 0.8679
263 GTC 0.8676
264 MAN 0.8676
265 6JN 0.8674
266 AQK 0.8674
267 DIU 0.8673
268 2IT 0.8673
269 XXG 0.8672
270 069 0.8672
271 329 0.8670
272 HBU 0.8668
273 4XS 0.8665
274 RAT 0.8662
275 BK9 0.8658
276 20J 0.8657
277 DQA 0.8656
278 2H5 0.8653
279 XX3 0.8646
280 KBG 0.8644
281 ROR 0.8644
282 URQ 0.8638
283 GLR 0.8637
284 GGL 0.8637
285 293 0.8634
286 KIA 0.8632
287 KIB 0.8628
288 M75 0.8628
289 R8S 0.8627
290 8VN 0.8625
291 NFM 0.8625
292 40H 0.8623
293 3IT 0.8623
294 Z5P 0.8621
295 4HC 0.8621
296 DCO 0.8618
297 M1E 0.8616
298 6OT 0.8611
299 45L 0.8607
300 3C7 0.8606
301 GNL 0.8606
302 M0W 0.8606
303 GVM 0.8605
304 TSA 0.8604
305 P23 0.8596
306 GOX 0.8594
307 FE DB1 0.8594
308 4M4 0.8593
309 GTL 0.8584
310 KDO 0.8583
311 M1Q 0.8582
312 DPF 0.8580
313 149 0.8577
314 2BX 0.8576
315 3MG 0.8576
316 P22 0.8576
317 MNP 0.8569
318 NGW 0.8568
319 2EH 0.8566
320 4P0 0.8565
321 DG2 0.8550
322 GAF 0.8540
323 S24 0.8536
324 1GN 0.8532
325 SOL 0.8532
326 KJM 0.8522
327 NSG 0.8519
328 5HN 0.8511
329 RB5 0.8510
330 AHD 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C96; Ligand: FLC; 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: 1c96.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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