Receptor
PDB id Resolution Class Description Source Keywords
4Z7X 1.55 Å NON-ENZYME: OTHER MDBA PROTEIN, A THIOL-DISULFIDE OXIDOREDUCTASE FROM ACTINOMY ACTINOMYCES ORIS THIOL-DISULFIDE OXIDOREDUCTASE STRUCTURAL GENOMICS MIDWESTFOR STRUCTURAL GENOMICS MCSG PSI-BIOLOGY OXIDOREDUCTASE
Ref.: A DISULFIDE BOND-FORMING MACHINE IS LINKED TO THE SORTASE-MEDIATED PILUS ASSEMBLY PATHWAY IN THE GRAM BACTERIUM ACTINOMYCES ORIS. J.BIOL.CHEM. V. 290 21393 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3CX B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
237.316 C9 H19 N O4 S C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Z7X 1.55 Å NON-ENZYME: OTHER MDBA PROTEIN, A THIOL-DISULFIDE OXIDOREDUCTASE FROM ACTINOMY ACTINOMYCES ORIS THIOL-DISULFIDE OXIDOREDUCTASE STRUCTURAL GENOMICS MIDWESTFOR STRUCTURAL GENOMICS MCSG PSI-BIOLOGY OXIDOREDUCTASE
Ref.: A DISULFIDE BOND-FORMING MACHINE IS LINKED TO THE SORTASE-MEDIATED PILUS ASSEMBLY PATHWAY IN THE GRAM BACTERIUM ACTINOMYCES ORIS. J.BIOL.CHEM. V. 290 21393 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4Z7X - 3CX C9 H19 N O4 S C1CCC(CC1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4Z7X - 3CX C9 H19 N O4 S C1CCC(CC1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4Z7X - 3CX C9 H19 N O4 S C1CCC(CC1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3CX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3FX 1 1
2 3CX 1 1
3 NHE 0.466667 0.836364
4 CXS 0.4375 0.849057
Similar Ligands (3D)
Ligand no: 1; Ligand: 3CX; Similar ligands found: 372
No: Ligand Similarity coefficient
1 D53 0.9555
2 IJ6 0.9531
3 0V8 0.9412
4 72D 0.9389
5 JF5 0.9348
6 0V7 0.9338
7 JKK 0.9333
8 IJ1 0.9330
9 2E6 0.9298
10 37E 0.9296
11 IJ4 0.9289
12 WA1 0.9241
13 N9M 0.9226
14 5PV 0.9221
15 6C5 0.9221
16 6C9 0.9214
17 MFY 0.9200
18 RB7 0.9198
19 LPA 0.9194
20 UN3 0.9169
21 5TO 0.9166
22 JSX 0.9157
23 BSU 0.9153
24 D9Z 0.9152
25 2E4 0.9115
26 GHQ 0.9113
27 JMG 0.9112
28 2E5 0.9110
29 6FG 0.9106
30 0QA 0.9103
31 S1D 0.9103
32 AVA 0.9097
33 6C4 0.9092
34 4FC 0.9091
35 6C8 0.9089
36 M3L 0.9083
37 6FR 0.9072
38 1Q1 0.9070
39 7HV 0.9062
40 OJD 0.9062
41 BC5 0.9061
42 CT0 0.9059
43 0OM 0.9055
44 Q86 0.9044
45 D1G 0.9042
46 LVP 0.9033
47 BZM 0.9030
48 RDV 0.9029
49 3GZ 0.9027
50 KPV 0.9024
51 LPB 0.9022
52 5F8 0.9012
53 KAP 0.9012
54 0K7 0.9010
55 PZX 0.9003
56 6P3 0.9003
57 BX4 0.9002
58 72E 0.9002
59 7VY 0.8997
60 5FL 0.8995
61 D8I 0.8991
62 IQQ 0.8991
63 1PS 0.8990
64 4AU 0.8987
65 K0G 0.8982
66 2M7 0.8981
67 FZ3 0.8977
68 8V8 0.8975
69 1ER 0.8973
70 BSA 0.8967
71 DST 0.8967
72 BVS 0.8965
73 3IP 0.8962
74 EIP 0.8961
75 HSA 0.8958
76 ALY 0.8958
77 TBJ 0.8955
78 ZE7 0.8954
79 F6R 0.8947
80 KLE 0.8946
81 HL6 0.8946
82 PHE ALA 0.8945
83 9JT 0.8945
84 XI7 0.8943
85 C4E 0.8943
86 0LO 0.8942
87 VBC 0.8941
88 GJG 0.8940
89 PQS 0.8937
90 S2C 0.8936
91 D26 0.8934
92 RGP 0.8932
93 HAR 0.8930
94 S0A 0.8929
95 8CV 0.8929
96 60L 0.8928
97 0XR 0.8927
98 P93 0.8926
99 API 0.8925
100 PHQ ALA 0.8925
101 P4T 0.8925
102 1Q2 0.8924
103 Q4G 0.8922
104 3C5 0.8921
105 IPJ 0.8916
106 ZTW 0.8912
107 L5D 0.8911
108 613 0.8908
109 0OP 0.8902
110 BFL 0.8901
111 EQA 0.8901
112 HDI 0.8898
113 848 0.8896
114 SB7 0.8893
115 FHV 0.8892
116 GGG 0.8889
117 DMA 0.8888
118 6MW 0.8885
119 DED 0.8885
120 M4N 0.8882
121 5B2 0.8882
122 4Z0 0.8882
123 PAU 0.8881
124 FTK 0.8880
125 ARG 0.8875
126 M5P 0.8873
127 EQW 0.8867
128 3VQ 0.8866
129 2D2 0.8865
130 90G 0.8865
131 MKN 0.8865
132 HPK 0.8864
133 8CC 0.8862
134 F63 0.8859
135 A9B 0.8859
136 1XS 0.8857
137 WCU 0.8854
138 49P 0.8852
139 SJR 0.8851
140 PMV 0.8850
141 H6P 0.8849
142 L1T 0.8843
143 KWB 0.8842
144 0H9 0.8842
145 0UL 0.8839
146 6DQ 0.8837
147 CU0 0.8837
148 JCQ 0.8836
149 D25 0.8835
150 REG 0.8835
151 CIU 0.8835
152 HH6 0.8833
153 6NZ 0.8833
154 WVV 0.8833
155 D2G 0.8831
156 6H2 0.8830
157 LR2 0.8830
158 LZ4 0.8829
159 VFM 0.8829
160 S7V 0.8829
161 MJW 0.8826
162 KLS 0.8826
163 PUE 0.8825
164 KWV 0.8824
165 AOY 0.8823
166 TPM 0.8823
167 HRG 0.8823
168 MMJ 0.8822
169 S0B 0.8821
170 NFZ 0.8820
171 S8P 0.8817
172 D4G 0.8815
173 IPE 0.8813
174 HPZ 0.8807
175 5WK 0.8806
176 11X 0.8806
177 TI7 0.8805
178 14N 0.8803
179 7N8 0.8803
180 FZ0 0.8803
181 28A 0.8802
182 NK5 0.8802
183 RPI 0.8797
184 DNN 0.8796
185 G14 0.8795
186 A5Q 0.8794
187 EEK 0.8794
188 531 0.8794
189 1AJ 0.8793
190 NRG 0.8792
191 AGP 0.8789
192 ZZA 0.8789
193 0DF 0.8788
194 2JA 0.8786
195 DTB 0.8784
196 XVR 0.8784
197 HPX 0.8784
198 EXY 0.8783
199 4AF 0.8780
200 MGB 0.8779
201 CIR 0.8779
202 NPI 0.8776
203 OLU 0.8775
204 DA3 0.8775
205 ODK 0.8775
206 5TU 0.8774
207 SOJ 0.8773
208 G6Q 0.8771
209 DBE 0.8770
210 U55 0.8767
211 M6R 0.8767
212 X6W 0.8766
213 5VU 0.8764
214 A5K 0.8763
215 AUV 0.8762
216 7L4 0.8762
217 6PG 0.8762
218 U4J 0.8760
219 B15 0.8758
220 WT2 0.8758
221 3S9 0.8753
222 SYD 0.8750
223 HJD 0.8749
224 HHB 0.8746
225 4JK 0.8744
226 VM1 0.8743
227 PQM 0.8742
228 EYJ 0.8741
229 WDW 0.8739
230 GGB 0.8739
231 9X3 0.8738
232 BMC 0.8737
233 7EH 0.8737
234 D8Y 0.8737
235 FCW 0.8736
236 4FF 0.8736
237 PIQ 0.8734
238 2NP 0.8732
239 5P3 0.8730
240 F40 0.8725
241 M28 0.8724
242 IPL 0.8724
243 GVA 0.8723
244 A18 0.8722
245 3VR 0.8720
246 0OO 0.8720
247 68B 0.8720
248 SZ7 0.8719
249 L2K 0.8718
250 PTB 0.8717
251 5H6 0.8715
252 PUW 0.8714
253 5TT 0.8714
254 47V 0.8712
255 HPF 0.8712
256 SNV 0.8712
257 4GU 0.8710
258 G2V 0.8710
259 TEF 0.8710
260 0ON 0.8709
261 EMU 0.8709
262 RKY 0.8707
263 YE6 0.8702
264 1HP 0.8701
265 RDM 0.8701
266 EAT 0.8699
267 ESJ 0.8699
268 A51 0.8697
269 833 0.8695
270 8EU 0.8695
271 LR8 0.8688
272 28B 0.8687
273 K48 0.8685
274 DI9 0.8685
275 5F5 0.8684
276 PA5 0.8681
277 ISY 0.8680
278 4FP 0.8675
279 3KJ 0.8674
280 4EU 0.8674
281 OSP 0.8671
282 S6P 0.8671
283 ILO 0.8671
284 D1Y 0.8669
285 BHI 0.8666
286 XEV 0.8666
287 ZMG 0.8666
288 VGS 0.8664
289 9J6 0.8663
290 G30 0.8662
291 4G2 0.8660
292 SX2 0.8659
293 TCO 0.8657
294 DAR 0.8657
295 AHL 0.8656
296 7KE 0.8655
297 2J3 0.8654
298 P7V 0.8654
299 00G 0.8651
300 1SF 0.8651
301 5NR 0.8649
302 5C1 0.8648
303 58X 0.8645
304 LFQ 0.8640
305 0NJ 0.8639
306 2P3 0.8638
307 GT4 0.8637
308 272 0.8633
309 IPR 0.8633
310 C1E 0.8632
311 FCD 0.8631
312 A8D 0.8631
313 JVD 0.8628
314 1EB 0.8627
315 NIY 0.8627
316 5DS 0.8622
317 DA2 0.8619
318 E42 0.8618
319 PAN 0.8617
320 D8B 0.8616
321 20D 0.8615
322 4BX 0.8614
323 9OD 0.8612
324 VJJ 0.8610
325 IAR 0.8609
326 NOT 0.8609
327 JX7 0.8609
328 7G2 0.8604
329 1A5 0.8603
330 DFL 0.8601
331 A7Q 0.8601
332 6QT 0.8601
333 U14 0.8601
334 VFJ 0.8601
335 3D8 0.8598
336 IMI 0.8598
337 QTD 0.8597
338 QKU 0.8595
339 Q2S 0.8590
340 NAL 0.8589
341 4ZF 0.8587
342 19N 0.8585
343 90M 0.8585
344 DAH 0.8583
345 SNJ 0.8583
346 72G 0.8581
347 M25 0.8578
348 VFG 0.8578
349 V2Z 0.8578
350 XIF XYP 0.8576
351 5E5 0.8575
352 ZZU 0.8575
353 T21 0.8571
354 9F5 0.8570
355 PML 0.8568
356 ENG 0.8560
357 LOT 0.8560
358 A6Z 0.8560
359 SZ5 0.8559
360 FY8 0.8555
361 27K 0.8553
362 AVX 0.8551
363 L12 0.8543
364 4CF 0.8539
365 JON 0.8535
366 EPE 0.8531
367 250 0.8530
368 D3G 0.8530
369 GOE 0.8525
370 0MB 0.8521
371 XYP XDN 0.8520
372 V15 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Z7X; Ligand: 3CX; 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: 4z7x.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4Z7X; Ligand: 3CX; 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: 4z7x.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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