Receptor
PDB id Resolution Class Description Source Keywords
4IET 1.4 Å EC: 1.13.11.20 CYS-PERSULFENATE BOUND CYSTEINE DIOXYGENASE AT PH 6.8 IN THE OF CYS RATTUS NORVEGICUS CUPIN FOLD CATALYZES OXIDATION CYSTEINE TO CYSTEINE SULFINY157 CROSSLINK CYTOSOL OXIDOREDUCTASE
Ref.: CYSTEINE DIOXYGENASE STRUCTURES FROM PH4 TO 9: CONS CYS-PERSULFENATE FORMATION AT INTERMEDIATE PH AND A CYS-BOUND ENZYME AT HIGHER PH. J.MOL.BIOL. V. 425 3121 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:501;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+2...
2CO A:502;
 Valid;
 none;
 submit data
153.157 C3 H7 N O4 S C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I0U 1.25 Å EC: 1.13.11.20 INCOMPLETELY INTERPRETED D-CYSTEINE SOAK OF CYSTEINE DIOXYGE 7.0 RATTUS NORVEGICUS CUPIN-FOLD CYSTEINE TO CYSTEINE SULFINATE C93-Y157 CROSSLICYSTEINE CATALYSIS OXIDATION OXIDOREDUCTASE
Ref.: STRUCTURE-BASED INSIGHTS INTO THE ROLE OF THE CYS-T CROSSLINK AND INHIBITOR RECOGNITION BY MAMMALIAN CY DIOXYGENASE. J. MOL. BIOL. V. 428 3999 2016
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4XFG - CYS C3 H7 N O2 S C([C@@H](C....
2 4KWK - CSS C3 H7 N O2 S2 C([C@@H](C....
3 4IEV - CYS C3 H7 N O2 S C([C@@H](C....
4 4IES - 2CO C3 H7 N O4 S C([C@@H](C....
5 4XFH - CYS C3 H7 N O2 S C([C@@H](C....
6 4IET - 2CO C3 H7 N O4 S C([C@@H](C....
7 4XFI - HCS C4 H9 N O2 S C(CS)[C@@H....
8 4XF0 - CYS C3 H7 N O2 S C([C@@H](C....
9 3ELN - 2CO C3 H7 N O4 S C([C@@H](C....
10 6BPR - CYS C3 H7 N O2 S C([C@@H](C....
11 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
12 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
13 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
14 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
15 6N43 - CYS C3 H7 N O2 S C([C@@H](C....
16 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
17 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
18 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
19 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
20 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
21 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
22 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
23 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
24 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
25 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
26 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
27 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6N42 - CYS C3 H7 N O2 S C([C@@H](C....
29 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
30 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
31 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4XFG - CYS C3 H7 N O2 S C([C@@H](C....
2 4KWK - CSS C3 H7 N O2 S2 C([C@@H](C....
3 4IEV - CYS C3 H7 N O2 S C([C@@H](C....
4 4IES - 2CO C3 H7 N O4 S C([C@@H](C....
5 4XFH - CYS C3 H7 N O2 S C([C@@H](C....
6 4IET - 2CO C3 H7 N O4 S C([C@@H](C....
7 4XFI - HCS C4 H9 N O2 S C(CS)[C@@H....
8 4XF0 - CYS C3 H7 N O2 S C([C@@H](C....
9 3ELN - 2CO C3 H7 N O4 S C([C@@H](C....
10 6BPR - CYS C3 H7 N O2 S C([C@@H](C....
11 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
12 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
13 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
14 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
15 6N43 - CYS C3 H7 N O2 S C([C@@H](C....
16 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
17 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
18 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
19 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
20 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
21 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
22 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
23 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
24 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
25 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
26 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
27 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6N42 - CYS C3 H7 N O2 S C([C@@H](C....
29 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
30 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
31 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4XFG - CYS C3 H7 N O2 S C([C@@H](C....
2 4KWK - CSS C3 H7 N O2 S2 C([C@@H](C....
3 4IEV - CYS C3 H7 N O2 S C([C@@H](C....
4 4IES - 2CO C3 H7 N O4 S C([C@@H](C....
5 4XFH - CYS C3 H7 N O2 S C([C@@H](C....
6 4IET - 2CO C3 H7 N O4 S C([C@@H](C....
7 4XFI - HCS C4 H9 N O2 S C(CS)[C@@H....
8 4XF0 - CYS C3 H7 N O2 S C([C@@H](C....
9 3ELN - 2CO C3 H7 N O4 S C([C@@H](C....
10 6BPR - CYS C3 H7 N O2 S C([C@@H](C....
11 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
12 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
13 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
14 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
15 6N43 - CYS C3 H7 N O2 S C([C@@H](C....
16 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
17 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
18 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
19 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
20 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
21 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
22 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
23 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
24 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
25 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
26 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
27 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6N42 - CYS C3 H7 N O2 S C([C@@H](C....
29 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
30 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
31 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2CO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2CO 1 1
2 CSO 0.5 0.878788
3 CSS 0.483871 0.676471
4 CME 0.421053 0.615385
5 AS2 0.40625 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: 2CO; Similar ligands found: 519
No: Ligand Similarity coefficient
1 ORN 0.9975
2 MET 0.9906
3 MSE 0.9754
4 NLE 0.9687
5 DAB 0.9636
6 9ON 0.9623
7 HCS 0.9608
8 MED 0.9608
9 ASP 0.9587
10 GLU 0.9579
11 DLY 0.9572
12 LYS 0.9572
13 LMR 0.9565
14 MLT 0.9551
15 AKG 0.9545
16 KMT 0.9525
17 ASN 0.9521
18 OAA 0.9506
19 AG2 0.9504
20 OGA 0.9495
21 COI 0.9484
22 LEU 0.9448
23 7A8 0.9444
24 TAR 0.9435
25 GLN 0.9431
26 ILE 0.9430
27 40E 0.9429
28 9YL 0.9418
29 9X7 0.9403
30 HSE 0.9400
31 DGL 0.9393
32 HY1 0.9392
33 271 0.9392
34 VAH 0.9390
35 S2G 0.9390
36 CRN 0.9383
37 GGL 0.9383
38 6NA 0.9381
39 PEL 0.9380
40 ONL 0.9376
41 AL0 0.9361
42 IOM 0.9355
43 H95 0.9351
44 NLP 0.9347
45 DAV 0.9339
46 PG3 0.9336
47 CXF 0.9330
48 FAN 0.9319
49 69O 0.9318
50 NIO 0.9309
51 THE 0.9308
52 PEA 0.9300
53 HX2 0.9297
54 LYN 0.9296
55 VAL 0.9296
56 TZE 0.9293
57 98J 0.9289
58 ONH 0.9288
59 NCA 0.9287
60 BNF 0.9286
61 51F 0.9286
62 NVA 0.9285
63 BEZ 0.9285
64 7C3 0.9282
65 ITN 0.9280
66 GUA 0.9277
67 SGL 0.9273
68 CYS 0.9271
69 HSM 0.9270
70 2IT 0.9265
71 4MV 0.9260
72 SIN 0.9260
73 HIO 0.9255
74 BEN 0.9255
75 HL5 0.9255
76 NIZ 0.9254
77 SD4 0.9253
78 2AS 0.9252
79 PZA 0.9248
80 CFI 0.9245
81 268 0.9242
82 FBJ 0.9241
83 RBL 0.9238
84 ISZ 0.9237
85 PCA 0.9236
86 JYD 0.9234
87 FUM 0.9233
88 2HG 0.9230
89 FQI 0.9229
90 UYA 0.9226
91 TZL 0.9224
92 BAM 0.9223
93 PBC 0.9219
94 6PC 0.9218
95 HZP 0.9217
96 LTL 0.9215
97 QSC 0.9215
98 BHO 0.9214
99 PEP 0.9214
100 AHB 0.9211
101 MPJ 0.9209
102 FOC 0.9206
103 THR 0.9206
104 NYL 0.9204
105 XYL 0.9202
106 RB5 0.9202
107 MPH 0.9200
108 TLA 0.9200
109 MNN 0.9199
110 IXW 0.9195
111 PRO 0.9193
112 CEE 0.9193
113 PHB 0.9187
114 AHR 0.9186
115 UNU 0.9186
116 PEQ 0.9186
117 PAC 0.9183
118 NBZ 0.9183
119 QDK 0.9181
120 MRY 0.9181
121 IZC 0.9181
122 KOJ 0.9174
123 0V5 0.9174
124 RBJ 0.9173
125 BHH 0.9172
126 TEO 0.9172
127 M58 0.9172
128 NPO 0.9172
129 JZ7 0.9171
130 MXN 0.9168
131 GJZ 0.9168
132 ACA 0.9168
133 ALO 0.9167
134 PZI 0.9167
135 YCP 0.9164
136 16D 0.9161
137 1LN 0.9160
138 1DJ 0.9156
139 VKC 0.9155
140 HTX 0.9155
141 B24 0.9153
142 264 0.9150
143 LEA 0.9149
144 UGC 0.9149
145 DGN 0.9145
146 HDA 0.9144
147 2RH 0.9144
148 SPV 0.9141
149 F9P 0.9140
150 URQ 0.9138
151 AEF 0.9134
152 GZ3 0.9132
153 SHO 0.9131
154 PRA 0.9130
155 QFH 0.9130
156 N6C 0.9130
157 HYP 0.9129
158 6M4 0.9129
159 13P 0.9127
160 1SP 0.9125
161 APY 0.9121
162 BSX 0.9119
163 SRT 0.9119
164 ROR 0.9119
165 WTZ 0.9118
166 DQY 0.9117
167 R67 0.9117
168 NMG 0.9115
169 1PT 0.9112
170 XLS 0.9111
171 YRL 0.9111
172 T2C 0.9110
173 SEP 0.9109
174 4FA 0.9108
175 PGH 0.9107
176 SKG 0.9104
177 23B 0.9102
178 SS1 0.9101
179 OKG 0.9101
180 1SA 0.9101
181 B3M 0.9101
182 HPN 0.9099
183 MAE 0.9099
184 DAS 0.9097
185 XRG 0.9096
186 FEH 0.9096
187 MUC 0.9094
188 ABU 0.9089
189 I1E 0.9089
190 717 0.9087
191 AKB 0.9086
192 BNS 0.9086
193 258 0.9084
194 DXX 0.9081
195 DE5 0.9081
196 CMS 0.9081
197 DYA 0.9079
198 3LR 0.9075
199 AMC 0.9075
200 PPR 0.9072
201 SS2 0.9072
202 URP 0.9070
203 3V4 0.9070
204 N4B 0.9068
205 3SL 0.9066
206 MHN 0.9066
207 PGA 0.9065
208 GLY GLY 0.9065
209 4SD 0.9064
210 4CS 0.9064
211 RNS 0.9064
212 K6H 0.9064
213 TFB 0.9063
214 KQY 0.9061
215 HSO 0.9060
216 7N0 0.9060
217 K6V 0.9059
218 XBT 0.9058
219 ALA ALA 0.9057
220 SHV 0.9056
221 SYM 0.9056
222 SPA 0.9055
223 49F 0.9051
224 3OC 0.9051
225 SHF 0.9050
226 FBM 0.9049
227 PAH 0.9046
228 IHG 0.9044
229 8EW 0.9042
230 EHM 0.9040
231 DTL 0.9040
232 3OM 0.9039
233 3OL 0.9039
234 1SH 0.9039
235 OEG 0.9037
236 MRZ 0.9037
237 PYC 0.9035
238 RNT 0.9035
239 IFL 0.9034
240 PYJ 0.9034
241 GBD 0.9032
242 6JN 0.9031
243 DHR 0.9030
244 SER 0.9029
245 QY9 0.9029
246 IQ0 0.9027
247 TPA 0.9027
248 HBA 0.9024
249 HIS 0.9022
250 SSB 0.9022
251 9X6 0.9021
252 HGA 0.9021
253 MLE 0.9019
254 ZBT 0.9018
255 5XA 0.9017
256 TZC 0.9015
257 UY7 0.9014
258 RSO 0.9014
259 RIB 0.9014
260 2EH 0.9009
261 I4B 0.9009
262 A8C 0.9009
263 1AB 0.9007
264 NF3 0.9007
265 HHA 0.9005
266 MEV 0.9004
267 5AC 0.9003
268 PRS 0.9002
269 G3P 0.9001
270 3SS 0.9001
271 SKJ 0.8999
272 OCT 0.8998
273 HMU 0.8997
274 XM0 0.8997
275 GLY ALA 0.8996
276 LER 0.8995
277 MHO 0.8995
278 OK7 0.8994
279 BP9 0.8994
280 7WG 0.8989
281 DTU 0.8987
282 9J3 0.8986
283 1P3 0.8986
284 2PC 0.8984
285 SSN 0.8981
286 1Y6 0.8981
287 OPE 0.8980
288 AOS 0.8980
289 MD0 0.8975
290 1DU 0.8975
291 9CL 0.8974
292 EDG 0.8967
293 8EZ 0.8964
294 8GL 0.8964
295 0VT 0.8964
296 PG0 0.8964
297 JZ5 0.8963
298 4HP 0.8963
299 DPF 0.8962
300 4VP 0.8962
301 SOR 0.8958
302 IT2 0.8957
303 3HP 0.8955
304 GP9 0.8955
305 AC0 0.8953
306 NXA 0.8952
307 MEQ 0.8950
308 KMH 0.8946
309 X1S 0.8946
310 9YT 0.8945
311 PSJ 0.8945
312 1KA 0.8945
313 VGL 0.8942
314 2FT 0.8941
315 NTN 0.8941
316 BUB 0.8938
317 TP5 0.8935
318 14J 0.8931
319 YPN 0.8930
320 FK8 0.8928
321 DAL DAL 0.8927
322 XUL 0.8925
323 3PG 0.8925
324 5FX 0.8920
325 MZW 0.8918
326 G3H 0.8916
327 AC5 0.8914
328 AJ3 0.8911
329 LNO 0.8905
330 DMV 0.8904
331 DTT 0.8904
332 PSE 0.8903
333 LT1 0.8903
334 HG3 0.8903
335 CYX 0.8902
336 ODV 0.8900
337 RUJ 0.8899
338 BHL 0.8896
339 HYA 0.8895
340 PLU 0.8894
341 RSF 0.8894
342 GYE 0.8893
343 BVC 0.8889
344 OCA 0.8889
345 54D 0.8885
346 1GP 0.8884
347 7OD 0.8884
348 KIV 0.8884
349 CUW 0.8882
350 R1X 0.8880
351 HY3 0.8879
352 LLQ 0.8879
353 FCN 0.8877
354 MLI 0.8874
355 GLO 0.8873
356 23W 0.8872
357 GLL 0.8872
358 449 0.8870
359 NTU 0.8870
360 3PP 0.8869
361 URO 0.8869
362 2PG 0.8867
363 P2D 0.8864
364 FPI 0.8861
365 24B 0.8861
366 PAF 0.8859
367 3BU 0.8856
368 1CO 0.8853
369 HE4 0.8852
370 TAG 0.8852
371 FSG 0.8851
372 4XR 0.8851
373 YIV 0.8850
374 HDH 0.8850
375 PZM 0.8849
376 MLA 0.8848
377 BML 0.8848
378 NSP 0.8847
379 DZA 0.8843
380 MZT 0.8840
381 XSP 0.8840
382 ACH 0.8832
383 PY7 0.8831
384 FBA 0.8831
385 9RW 0.8827
386 RUU 0.8826
387 AT3 0.8824
388 3HG 0.8821
389 C2N 0.8819
390 FLA 0.8814
391 C2B 0.8814
392 2MH 0.8811
393 AAE 0.8810
394 7BC 0.8809
395 HPV 0.8808
396 PAE 0.8807
397 O8Y 0.8806
398 I2M 0.8806
399 3YP 0.8806
400 FUD 0.8802
401 MR1 0.8802
402 DIR 0.8800
403 PRI 0.8800
404 4JL 0.8799
405 Q07 0.8799
406 DMJ 0.8797
407 R2B 0.8791
408 FW5 0.8791
409 OHP 0.8790
410 ICF 0.8790
411 FOA 0.8788
412 SNE 0.8787
413 OEM 0.8785
414 CHT 0.8784
415 B40 0.8784
416 SDD 0.8784
417 C21 0.8782
418 PMF 0.8777
419 KPL 0.8777
420 IVA 0.8776
421 SMV 0.8776
422 QMP 0.8775
423 SMN 0.8775
424 IPU 0.8773
425 ASC 0.8772
426 CP 0.8768
427 GOJ 0.8766
428 OHG 0.8766
429 BXO 0.8763
430 5XB 0.8762
431 HVQ 0.8761
432 263 0.8760
433 CCE 0.8759
434 273 0.8758
435 RAT 0.8755
436 1DQ 0.8754
437 A20 0.8749
438 7VD 0.8747
439 6XA 0.8745
440 I38 0.8744
441 IMR 0.8742
442 MAH 0.8740
443 PKU 0.8738
444 COM 0.8738
445 2DR 0.8737
446 3S5 0.8731
447 JBN 0.8729
448 129 0.8727
449 4JM 0.8726
450 DGY 0.8726
451 2PN 0.8725
452 HL4 0.8725
453 DMG 0.8724
454 HUI 0.8724
455 4LR 0.8724
456 MZ0 0.8718
457 ICB 0.8715
458 TAU 0.8714
459 4JU 0.8712
460 0L1 0.8712
461 DYT 0.8711
462 DHS 0.8709
463 LFC 0.8705
464 AFS 0.8703
465 ARW 0.8698
466 FA1 0.8698
467 2HE 0.8696
468 GG6 0.8693
469 IP8 0.8692
470 1DV 0.8686
471 LDU 0.8686
472 C5A 0.8685
473 DIG 0.8683
474 DHI 0.8683
475 GPJ 0.8679
476 TB6 0.8678
477 2BX 0.8678
478 S0H 0.8674
479 4RW 0.8674
480 DBB 0.8674
481 AE3 0.8673
482 DE2 0.8671
483 DS0 0.8671
484 34V 0.8671
485 DSN 0.8667
486 SC2 0.8667
487 DCY 0.8664
488 NMH 0.8661
489 SOL 0.8660
490 MTL 0.8660
491 MPD 0.8659
492 6LW 0.8655
493 GPF 0.8647
494 POP 0.8646
495 650 0.8642
496 SMB 0.8639
497 M6W 0.8639
498 MLM 0.8638
499 BHU 0.8635
500 03W 0.8635
501 PPV 0.8633
502 PCT 0.8633
503 2EZ 0.8629
504 266 0.8626
505 Z6J 0.8619
506 KG7 0.8611
507 3QM 0.8608
508 NSD 0.8608
509 HV2 0.8607
510 GBN 0.8605
511 152 0.8600
512 SAT 0.8596
513 LPK 0.8589
514 URS 0.8586
515 R9S 0.8584
516 GLY CYS 0.8553
517 DPJ 0.8551
518 EOU 0.8547
519 G2H 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I0U; Ligand: DCY; 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: 5i0u.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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