Receptor
PDB id Resolution Class Description Source Keywords
6LON 2.2 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF HPSG BILOPHILA WADSWORTHIA 3_1_6 GLYCYL RADICAL ENZYME DHPS C-S LYASE. LYASE
Ref.: TWO RADICAL-DEPENDENT MECHANISMS FOR ANAEROBIC DEGR OF THE GLOBALLY ABUNDANT ORGANOSULFUR COMPOUND DIHYDROXYPROPANESULFONATE. PROC.NATL.ACAD.SCI.USA V. 117 15599 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LLQ C:901;
D:901;
A:901;
B:901;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 6.7 uM
156.158 C3 H8 O5 S C([C@...
GOL A:919;
B:902;
A:917;
D:906;
B:912;
C:910;
C:904;
B:913;
A:908;
B:906;
D:908;
C:903;
A:907;
A:918;
A:911;
B:904;
A:904;
A:905;
D:914;
C:905;
D:902;
A:914;
A:902;
B:908;
B:910;
A:910;
D:913;
D:903;
A:906;
A:909;
B:915;
C:906;
D:909;
B:907;
A:912;
B:903;
C:909;
D:904;
C:911;
B:917;
C:902;
D:907;
D:910;
A:903;
C:908;
C:907;
A:915;
B:914;
D:905;
B:909;
D:911;
B:911;
A:913;
B:905;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NA A:916;
C:912;
B:916;
D:912;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6LON 2.2 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF HPSG BILOPHILA WADSWORTHIA 3_1_6 GLYCYL RADICAL ENZYME DHPS C-S LYASE. LYASE
Ref.: TWO RADICAL-DEPENDENT MECHANISMS FOR ANAEROBIC DEGR OF THE GLOBALLY ABUNDANT ORGANOSULFUR COMPOUND DIHYDROXYPROPANESULFONATE. PROC.NATL.ACAD.SCI.USA V. 117 15599 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 6LON Kd = 6.7 uM LLQ C3 H8 O5 S C([C@@H](C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 6LON Kd = 6.7 uM LLQ C3 H8 O5 S C([C@@H](C....
2 5YMR - 8X3 C2 H6 O4 S C(CS(=O)(=....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 6LON Kd = 6.7 uM LLQ C3 H8 O5 S C([C@@H](C....
2 5A0U - CHT C5 H14 N O C[N+](C)(C....
3 6VXE - HYP C5 H9 N O3 C1[C@H](CN....
4 5YMR - 8X3 C2 H6 O4 S C(CS(=O)(=....
5 5FAU - CHT C5 H14 N O C[N+](C)(C....
6 5FAW - CHT C5 H14 N O C[N+](C)(C....
7 6VUE ic50 = 2.9 uM RP7 C6 H11 N O CN1CC=C[C@....
8 5FAY - CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LLQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LLQ 1 1
2 F8U 0.5 0.902439
3 3SL 0.423077 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: LLQ; Similar ligands found: 369
No: Ligand Similarity coefficient
1 PEP 0.9809
2 CP 0.9746
3 S0H 0.9706
4 PSE 0.9645
5 7VD 0.9640
6 OPE 0.9636
7 PPR 0.9623
8 GZ3 0.9617
9 PPV 0.9603
10 MPD 0.9581
11 PAH 0.9578
12 MDN 0.9562
13 G2H 0.9559
14 FCN 0.9555
15 PGA 0.9524
16 G3H 0.9523
17 TB6 0.9507
18 HDA 0.9495
19 1GP 0.9494
20 PAE 0.9491
21 POP 0.9482
22 PIS 0.9473
23 2PN 0.9473
24 0V5 0.9450
25 SAT 0.9442
26 AL0 0.9433
27 1DQ 0.9430
28 GP9 0.9424
29 PEQ 0.9417
30 G3P 0.9405
31 1SA 0.9401
32 1SH 0.9388
33 8K2 0.9356
34 PMB 0.9348
35 PCT 0.9348
36 13P 0.9337
37 A20 0.9336
38 R67 0.9325
39 SPV 0.9323
40 IHG 0.9322
41 ASP 0.9317
42 VKC 0.9317
43 BAE 0.9306
44 ODV 0.9297
45 FB2 0.9295
46 XCZ 0.9281
47 SIN 0.9278
48 MLT 0.9272
49 UY7 0.9245
50 9X6 0.9237
51 DCL 0.9229
52 FBW 0.9223
53 1DV 0.9221
54 MLA 0.9219
55 LMR 0.9212
56 XRG 0.9206
57 O7U 0.9204
58 GAG 0.9195
59 GG6 0.9194
60 MLI 0.9187
61 OAA 0.9179
62 X1S 0.9170
63 COM 0.9167
64 2PG 0.9166
65 HZP 0.9164
66 3PP 0.9164
67 CRN 0.9162
68 CHT 0.9162
69 51R 0.9156
70 FB1 0.9154
71 GLY ALA 0.9153
72 DS0 0.9149
73 RB5 0.9146
74 XYL 0.9146
75 FBV 0.9145
76 HX2 0.9145
77 5AC 0.9136
78 TEO 0.9134
79 M6W 0.9134
80 GLY GLY 0.9124
81 C5J 0.9123
82 129 0.9121
83 7WG 0.9118
84 TAU 0.9116
85 PRO 0.9115
86 CCD 0.9110
87 IVA 0.9108
88 3HL 0.9102
89 2RH 0.9092
90 DYA 0.9091
91 SMV 0.9090
92 DAS 0.9088
93 PCA 0.9087
94 GLU 0.9085
95 SRT 0.9084
96 CMS 0.9083
97 TZL 0.9081
98 ZBT 0.9081
99 ILE 0.9077
100 MUC 0.9072
101 PGH 0.9071
102 ETM 0.9069
103 FUM 0.9068
104 AAE 0.9060
105 9SB 0.9059
106 TZC 0.9057
107 IP8 0.9048
108 UYA 0.9045
109 T2C 0.9043
110 AKG 0.9039
111 TAR 0.9038
112 SEP 0.9035
113 HYP 0.9034
114 DTL 0.9034
115 PZI 0.9028
116 23W 0.9027
117 ORN 0.9023
118 QDK 0.9022
119 ROR 0.9019
120 LEU 0.9015
121 2PC 0.9015
122 4LR 0.9010
123 COI 0.9007
124 JBN 0.9006
125 A09 0.9002
126 NMG 0.9000
127 RTK 0.9000
128 HSE 0.8996
129 THE 0.8995
130 ABU 0.8993
131 H95 0.8986
132 DAV 0.8985
133 CYX 0.8982
134 GVM 0.8982
135 QY9 0.8981
136 SPA 0.8980
137 FW5 0.8979
138 6NA 0.8979
139 XSP 0.8979
140 IPU 0.8978
141 TLA 0.8977
142 MZW 0.8969
143 EFS 0.8969
144 OSE 0.8969
145 XUL 0.8965
146 TFB 0.8965
147 ASN 0.8964
148 SSN 0.8962
149 LEA 0.8961
150 QMP 0.8961
151 EDR 0.8960
152 RSO 0.8956
153 XLS 0.8946
154 BNS 0.8944
155 MRY 0.8944
156 DMG 0.8942
157 ACH 0.8941
158 HCS 0.8941
159 JYD 0.8937
160 MAE 0.8937
161 TSU 0.8936
162 C21 0.8932
163 3PG 0.8931
164 MEQ 0.8931
165 URP 0.8931
166 4CS 0.8930
167 MLM 0.8930
168 GPJ 0.8928
169 54D 0.8926
170 GBD 0.8922
171 IXW 0.8921
172 SS2 0.8918
173 HSM 0.8917
174 3HB 0.8916
175 ICF 0.8916
176 BEZ 0.8914
177 60P 0.8912
178 POA 0.8911
179 98J 0.8910
180 ITN 0.8909
181 4MV 0.8909
182 DAL DAL 0.8908
183 FQI 0.8908
184 DGL 0.8907
185 BHH 0.8907
186 GAB 0.8905
187 BAM 0.8905
188 SAL 0.8903
189 PYC 0.8901
190 OVV 0.8901
191 FSG 0.8901
192 RMN 0.8897
193 PRS 0.8897
194 HY3 0.8893
195 VAH 0.8892
196 I2M 0.8892
197 NIO 0.8888
198 3OC 0.8888
199 SKJ 0.8886
200 OXQ 0.8880
201 2CO 0.8879
202 OGA 0.8878
203 6PC 0.8877
204 RNS 0.8876
205 FBJ 0.8875
206 HTX 0.8871
207 A8C 0.8871
208 LNO 0.8870
209 3NT 0.8870
210 SAN 0.8868
211 CFI 0.8866
212 R9M 0.8866
213 YCP 0.8865
214 GRO 0.8862
215 BHO 0.8861
216 VX 0.8857
217 PBC 0.8856
218 NCA 0.8855
219 2AS 0.8853
220 GUA 0.8850
221 GOJ 0.8849
222 NBZ 0.8849
223 PAF 0.8847
224 RHU 0.8845
225 XBT 0.8845
226 53C 0.8844
227 P2D 0.8843
228 IQ0 0.8842
229 AT3 0.8838
230 PLU 0.8837
231 7N0 0.8835
232 CSS 0.8831
233 PKU 0.8831
234 BEN 0.8827
235 SGL 0.8824
236 XPO 0.8823
237 MET 0.8819
238 3S5 0.8816
239 BE2 0.8816
240 3AB 0.8813
241 SHF 0.8809
242 OHG 0.8809
243 OEM 0.8808
244 PC 0.8807
245 FAN 0.8803
246 FBS 0.8799
247 BZX 0.8799
248 GPF 0.8797
249 4J8 0.8793
250 PAC 0.8792
251 VGL 0.8789
252 1KA 0.8788
253 KVV 0.8784
254 BUB 0.8783
255 UNU 0.8783
256 5FX 0.8782
257 KVP 0.8782
258 AAS 0.8782
259 FOA 0.8781
260 TP5 0.8780
261 FEH 0.8779
262 273 0.8776
263 SVD 0.8775
264 3BZ 0.8771
265 9RW 0.8770
266 KPL 0.8769
267 ISZ 0.8767
268 M58 0.8766
269 TIU 0.8762
270 JZ5 0.8761
271 0OC 0.8761
272 GLY CYS 0.8761
273 FCR 0.8760
274 6M4 0.8760
275 IOM 0.8760
276 GLN 0.8760
277 THR 0.8759
278 DBX 0.8759
279 NMJ 0.8758
280 6JN 0.8753
281 SD4 0.8752
282 FJO 0.8751
283 173 0.8750
284 SMN 0.8750
285 265 0.8750
286 K6V 0.8745
287 PHB 0.8744
288 DYT 0.8740
289 HY1 0.8737
290 IZC 0.8737
291 1SP 0.8736
292 NLE 0.8734
293 OK7 0.8732
294 3SS 0.8731
295 QSC 0.8730
296 PG3 0.8730
297 NIZ 0.8726
298 PEA 0.8719
299 3SK 0.8717
300 KMH 0.8717
301 HSO 0.8717
302 MED 0.8716
303 1P3 0.8715
304 MEV 0.8712
305 2IT 0.8709
306 MWP 0.8707
307 NTN 0.8706
308 EYK 0.8703
309 ZGL 0.8701
310 K5W 0.8700
311 PEL 0.8700
312 MXN 0.8699
313 LER 0.8695
314 RJY 0.8695
315 23J 0.8695
316 3FH 0.8695
317 2HG 0.8693
318 FOC 0.8691
319 CXF 0.8691
320 KBB 0.8691
321 SKG 0.8690
322 9ON 0.8689
323 HIO 0.8688
324 BP9 0.8687
325 1DJ 0.8686
326 I1E 0.8685
327 HIS 0.8684
328 JKE 0.8679
329 KOJ 0.8677
330 FBM 0.8672
331 WCE 0.8669
332 AMC 0.8664
333 MJ2 0.8663
334 F05 0.8661
335 X0V 0.8660
336 3U4 0.8656
337 KIV 0.8653
338 J9T 0.8653
339 B85 0.8650
340 LYS 0.8649
341 HYA 0.8648
342 RAT 0.8648
343 BTL 0.8647
344 DE5 0.8646
345 MNN 0.8646
346 N6C 0.8642
347 MSE 0.8640
348 1DU 0.8639
349 HPS 0.8638
350 DQY 0.8632
351 ES6 0.8630
352 KTA 0.8628
353 3YP 0.8627
354 F9P 0.8626
355 K6H 0.8624
356 2AL 0.8622
357 069 0.8617
358 PMF 0.8608
359 FBU 0.8594
360 TZE 0.8588
361 IP0 0.8587
362 9YL 0.8586
363 A13 0.8579
364 RBL 0.8575
365 JAB 0.8569
366 CEE 0.8568
367 152 0.8551
368 ONL 0.8531
369 APG 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6LON; Ligand: LLQ; 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: 6lon.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6LON; Ligand: LLQ; 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: 6lon.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6LON; Ligand: LLQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6lon.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6LON; Ligand: LLQ; 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: 6lon.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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