Receptor
PDB id Resolution Class Description Source Keywords
3QSS 1.85 Å EC: 1.5.3.1 CRYSTAL STRUCTURE FOR THE MSOX.CHLORIDE.MTA TERNARY COMPLEX BACILLUS SP. FLAVOPROTEIN OXIDASE OXIDOREDUCTASE
Ref.: PROBING OXYGEN ACTIVATION SITES IN TWO FLAVOPROTEIN USING CHLORIDE AS AN OXYGEN SURROGATE. BIOCHEMISTRY V. 50 5521 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:403;
A:404;
B:403;
B:404;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FAD A:400;
B:400;
Part of Protein;
Part of Protein;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
MTG A:405;
B:405;
Valid;
Valid;
none;
none;
Kd = 4.9 mM
105.136 C3 H5 O2 S CSCC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ELI 2 Å EC: 1.5.3.1 COMPLEX OF MONOMERIC SARCOSINE OXIDASE WITH THE INHIBITOR PY CARBOXYLATE BACILLUS SP. FLAVOPROTEIN OXIDASE OXIDOREDUCTASE
Ref.: MONOMERIC SARCOSINE OXIDASE: 1. FLAVIN REACTIVITY A SITE BINDING DETERMINANTS. BIOCHEMISTRY V. 39 8813 2000
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1L9D - PYC C5 H4 N O2 c1cc([nH]c....
2 1EL5 Kd = 17.4 mM DMG C4 H9 N O2 CN(C)CC(=O....
3 2GF3 - FOA C5 H4 O3 c1cc(oc1)C....
4 1EL7 Kd = 1.46 mM MTD C3 H5 O2 Te C[Te]CC(=O....
5 1EL9 Kd = 2.6 mM MTG C3 H5 O2 S CSCC(=O)[O....
6 3M12 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1EL8 Kd = 2.13 mM MSF C3 H5 O2 Se C[Se]CC(=O....
8 3QSS Kd = 4.9 mM MTG C3 H5 O2 S CSCC(=O)[O....
9 3QSE Kd > 10 mM SAR C3 H7 N O2 CNCC(=O)O
10 1ELI Kd = 1.37 mM PYC C5 H4 N O2 c1cc([nH]c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1L9D - PYC C5 H4 N O2 c1cc([nH]c....
2 1EL5 Kd = 17.4 mM DMG C4 H9 N O2 CN(C)CC(=O....
3 2GF3 - FOA C5 H4 O3 c1cc(oc1)C....
4 1EL7 Kd = 1.46 mM MTD C3 H5 O2 Te C[Te]CC(=O....
5 1EL9 Kd = 2.6 mM MTG C3 H5 O2 S CSCC(=O)[O....
6 3M12 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1EL8 Kd = 2.13 mM MSF C3 H5 O2 Se C[Se]CC(=O....
8 3QSS Kd = 4.9 mM MTG C3 H5 O2 S CSCC(=O)[O....
9 3QSE Kd > 10 mM SAR C3 H7 N O2 CNCC(=O)O
10 1ELI Kd = 1.37 mM PYC C5 H4 N O2 c1cc([nH]c....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1L9D - PYC C5 H4 N O2 c1cc([nH]c....
2 1EL5 Kd = 17.4 mM DMG C4 H9 N O2 CN(C)CC(=O....
3 2GF3 - FOA C5 H4 O3 c1cc(oc1)C....
4 1EL7 Kd = 1.46 mM MTD C3 H5 O2 Te C[Te]CC(=O....
5 1EL9 Kd = 2.6 mM MTG C3 H5 O2 S CSCC(=O)[O....
6 3M12 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1EL8 Kd = 2.13 mM MSF C3 H5 O2 Se C[Se]CC(=O....
8 3QSS Kd = 4.9 mM MTG C3 H5 O2 S CSCC(=O)[O....
9 3QSE Kd > 10 mM SAR C3 H7 N O2 CNCC(=O)O
10 1ELI Kd = 1.37 mM PYC C5 H4 N O2 c1cc([nH]c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MTG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MTG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MTG; Similar ligands found: 294
No: Ligand Similarity coefficient
1 SLP 1.0000
2 BUA 1.0000
3 BAL 0.9987
4 MTD 0.9966
5 BMD 0.9965
6 MSF 0.9960
7 SAR 0.9869
8 BU4 0.9868
9 ITU 0.9765
10 3OH 0.9699
11 BUQ 0.9688
12 DSS 0.9688
13 BUB 0.9665
14 AOA 0.9636
15 EGD 0.9619
16 3BB 0.9614
17 R3W 0.9593
18 MLI 0.9560
19 PPI 0.9559
20 ABU 0.9500
21 BXA 0.9499
22 ISU 0.9497
23 NIE 0.9488
24 FAH 0.9483
25 MLA 0.9482
26 GLY 0.9468
27 PUT 0.9461
28 CYS 0.9461
29 3CL 0.9456
30 3HL 0.9447
31 BXO 0.9439
32 F3V 0.9439
33 MZ0 0.9438
34 3HR 0.9429
35 A8C 0.9426
36 LEA 0.9422
37 HVB 0.9419
38 GOA 0.9419
39 FW5 0.9419
40 SSN 0.9412
41 SER 0.9411
42 CHT 0.9410
43 PYR 0.9400
44 4HA 0.9397
45 3PY 0.9391
46 DSN 0.9389
47 PE9 0.9388
48 DCY 0.9385
49 AKR 0.9383
50 ETX 0.9382
51 C2N 0.9382
52 IVA 0.9380
53 PRI 0.9378
54 2KT 0.9373
55 9A7 0.9369
56 FJO 0.9369
57 NVI 0.9367
58 SMB 0.9363
59 ETM 0.9358
60 GLV 0.9354
61 2OP 0.9352
62 A3B 0.9351
63 NBN 0.9350
64 AAE 0.9344
65 1SP 0.9343
66 XAP 0.9342
67 SGL 0.9339
68 COM 0.9335
69 HVQ 0.9334
70 LAC 0.9334
71 NAK 0.9332
72 HGY 0.9325
73 GOL 0.9324
74 DGY 0.9321
75 03W 0.9320
76 DMG 0.9320
77 2RA 0.9318
78 P2D 0.9314
79 DE2 0.9313
80 OXL 0.9311
81 C5J 0.9307
82 KG7 0.9299
83 ALA 0.9299
84 IPU 0.9296
85 39J 0.9296
86 BBU 0.9291
87 NMU 0.9289
88 DAL 0.9286
89 TSZ 0.9278
90 OXM 0.9277
91 9SB 0.9273
92 CRD 0.9270
93 F50 0.9269
94 HIU 0.9269
95 13D 0.9268
96 ABA 0.9265
97 HV2 0.9259
98 AML 0.9248
99 1BP 0.9248
100 TAU 0.9244
101 HUI 0.9239
102 MLM 0.9227
103 BVC 0.9221
104 OXD 0.9216
105 BUO 0.9212
106 HSE 0.9210
107 DXX 0.9206
108 1CB 0.9206
109 2EZ 0.9194
110 HBR 0.9191
111 ALQ 0.9191
112 3SS 0.9184
113 9A4 0.9180
114 HBS 0.9168
115 HAE 0.9167
116 2A1 0.9163
117 MEU 0.9160
118 6SP 0.9160
119 EFS 0.9158
120 E60 0.9155
121 NIS 0.9154
122 BAQ 0.9151
123 BVG 0.9150
124 2A3 0.9143
125 3GR 0.9143
126 61G 0.9139
127 PXO 0.9132
128 POA 0.9131
129 J3K 0.9124
130 PYZ 0.9123
131 8X3 0.9123
132 9YL 0.9120
133 69O 0.9119
134 TF4 0.9116
135 GBL 0.9104
136 MGX 0.9103
137 ATQ 0.9102
138 ETF 0.9102
139 P7I 0.9100
140 HCS 0.9099
141 1KA 0.9095
142 ATO 0.9092
143 ES3 0.9090
144 HSM 0.9083
145 CP2 0.9083
146 BYZ 0.9080
147 MMQ 0.9068
148 TFB 0.9066
149 MZW 0.9062
150 PRO 0.9056
151 DBB 0.9053
152 0CL 0.9052
153 CYH 0.9047
154 THR 0.9045
155 SIN 0.9044
156 2HE 0.9043
157 CEJ 0.9041
158 BTL 0.9040
159 MRY 0.9027
160 1DH 0.9024
161 1DU 0.9021
162 5KX 0.9020
163 GXV 0.9019
164 AMC 0.9018
165 CXL 0.9018
166 VX 0.9013
167 BP9 0.9006
168 D2P 0.9006
169 JBN 0.9005
170 4MZ 0.9004
171 MZY 0.9000
172 JZ6 0.8998
173 LER 0.8997
174 SYN 0.8997
175 2IM 0.8997
176 2HA 0.8996
177 PYM 0.8995
178 NHY 0.8993
179 VSO 0.8991
180 TB0 0.8983
181 KIV 0.8977
182 CSS 0.8970
183 24T 0.8962
184 HX2 0.8961
185 AGU 0.8960
186 25T 0.8960
187 9X7 0.8960
188 XPO 0.8958
189 1MZ 0.8952
190 OHG 0.8950
191 5MP 0.8950
192 2MH 0.8945
193 TZC 0.8944
194 OPE 0.8942
195 IPH 0.8930
196 DTL 0.8929
197 MPD 0.8926
198 93B 0.8925
199 3TR 0.8923
200 QPT 0.8923
201 ABN 0.8922
202 MMU 0.8920
203 APY 0.8918
204 A2Q 0.8918
205 23W 0.8917
206 MR3 0.8917
207 HOW 0.8908
208 VAL 0.8907
209 2MZ 0.8906
210 3MT 0.8902
211 VKC 0.8901
212 PY7 0.8900
213 AMT 0.8896
214 TB6 0.8893
215 CP 0.8892
216 IHG 0.8892
217 MAE 0.8892
218 DTU 0.8884
219 NVA 0.8884
220 7VD 0.8883
221 TCV 0.8881
222 2PC 0.8878
223 273 0.8878
224 HAI 0.8875
225 GXE 0.8870
226 PYF 0.8860
227 5Y9 0.8859
228 1MR 0.8857
229 BRJ 0.8846
230 L60 0.8844
231 HYN 0.8842
232 HBX 0.8840
233 BRP 0.8836
234 9CL 0.8835
235 FUM 0.8830
236 PIH 0.8830
237 2AI 0.8829
238 TP5 0.8828
239 282 0.8828
240 A20 0.8827
241 AKB 0.8821
242 FPI 0.8821
243 PYJ 0.8820
244 PRS 0.8814
245 B24 0.8814
246 S0H 0.8814
247 C21 0.8813
248 PGA 0.8811
249 HGW 0.8809
250 ALO 0.8798
251 PAE 0.8797
252 NBE 0.8793
253 HHN 0.8788
254 4JU 0.8780
255 NMG 0.8772
256 DCL 0.8772
257 TTO 0.8770
258 FOA 0.8770
259 BAE 0.8760
260 8CL 0.8760
261 HDA 0.8758
262 SMV 0.8749
263 HGQ 0.8748
264 280 0.8745
265 MBN 0.8740
266 PYC 0.8730
267 JAB 0.8720
268 XIX 0.8715
269 PCT 0.8711
270 DPR 0.8708
271 DQY 0.8703
272 SAT 0.8698
273 4MV 0.8690
274 MAK 0.8680
275 51F 0.8678
276 H95 0.8670
277 BML 0.8662
278 ODV 0.8659
279 3AP 0.8649
280 MET 0.8637
281 RP7 0.8636
282 ORN 0.8635
283 WOT 0.8635
284 4AP 0.8633
285 4SD 0.8632
286 2AP 0.8627
287 278 0.8615
288 T2C 0.8604
289 J1Z 0.8590
290 HRZ 0.8582
291 HVK 0.8580
292 CRS 0.8572
293 LGA 0.8569
294 PG3 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ELI; Ligand: PYC; 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: 1eli.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ELI; Ligand: PYC; 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: 1eli.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ELI; Ligand: PYC; 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: 1eli.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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