Receptor
PDB id Resolution Class Description Source Keywords
4KWK 1.95 Å EC: 1.13.11.20 RAT CYSTEINE DIOXYGENASE WITH CYSTEINE PERSULFIDE BOUND TO A IRON RATTUS NORVEGICUS NON-HEME MONO-IRON CUPIN DIOXYGENASE CYSTEINE-TYROSINE COXIDOREDUCTASE
Ref.: MECHANISTIC IMPLICATIONS OF PERSULFENATE AND PERSUL BINDING IN THE ACTIVE SITE OF CYSTEINE DIOXYGENASE. BIOCHEMISTRY V. 52 7606 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:301;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+2...
CSS A:302;
 Valid;
 none;
 submit data
153.223 C3 H7 N O2 S2 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: CSS; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 CSS 1 1
2 CSO 0.576923 0.774194
3 CYS 0.52 0.807692
4 DCY 0.52 0.807692
5 2CO 0.483871 0.676471
6 SER 0.48 0.689655
7 DBB 0.48 0.666667
8 DSN 0.48 0.689655
9 2RA 0.48 0.666667
10 ABA 0.48 0.666667
11 CAS 0.46875 0.611111
12 HCS 0.464286 0.75
13 C2N 0.461538 0.703704
14 SLZ 0.454545 0.606061
15 ASP 0.444444 0.633333
16 DAS 0.444444 0.633333
17 CME 0.428571 0.69697
18 HSE 0.428571 0.625
19 DAB 0.428571 0.645161
20 LEU 0.413793 0.62069
21 AS2 0.413793 0.62069
22 NVA 0.413793 0.6
23 CSD 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: CSS; Similar ligands found: 514
No: Ligand Similarity coefficient
1 9X7 0.9611
2 MET 0.9592
3 9YL 0.9551
4 ORN 0.9526
5 MLT 0.9524
6 VAL 0.9433
7 A8C 0.9431
8 PRO 0.9428
9 KMT 0.9420
10 3SS 0.9416
11 SGL 0.9411
12 2KT 0.9411
13 DE2 0.9401
14 YCP 0.9397
15 1SP 0.9384
16 THR 0.9382
17 MSE 0.9375
18 69O 0.9371
19 MRZ 0.9368
20 LMR 0.9359
21 LEA 0.9358
22 OAA 0.9349
23 TFB 0.9340
24 DXX 0.9336
25 PRS 0.9332
26 KG7 0.9326
27 98J 0.9315
28 3PY 0.9314
29 ABU 0.9308
30 ASN 0.9306
31 PEA 0.9300
32 MPJ 0.9298
33 ITN 0.9295
34 IQ0 0.9284
35 MED 0.9284
36 DYA 0.9273
37 CRN 0.9256
38 T2C 0.9254
39 COI 0.9249
40 1DU 0.9238
41 DGY 0.9233
42 HUI 0.9230
43 HYP 0.9229
44 QFH 0.9229
45 NLE 0.9228
46 HSM 0.9224
47 2PC 0.9224
48 23W 0.9221
49 ILE 0.9212
50 JZ7 0.9210
51 40E 0.9206
52 JZ5 0.9203
53 51F 0.9202
54 QDK 0.9201
55 HZP 0.9197
56 IVA 0.9195
57 KIV 0.9194
58 H95 0.9194
59 SSN 0.9190
60 AKB 0.9188
61 VKC 0.9186
62 ROR 0.9185
63 39J 0.9184
64 ALO 0.9181
65 6PC 0.9179
66 ABN 0.9177
67 9CL 0.9176
68 HX2 0.9174
69 SMB 0.9173
70 NMG 0.9171
71 PEL 0.9162
72 FAN 0.9158
73 SYN 0.9157
74 IOM 0.9145
75 HY1 0.9145
76 HIU 0.9144
77 2RH 0.9143
78 RBL 0.9142
79 PYJ 0.9142
80 PBC 0.9139
81 PCA 0.9138
82 TZE 0.9136
83 UGC 0.9134
84 SIN 0.9131
85 03W 0.9122
86 MAK 0.9118
87 DQY 0.9117
88 BEZ 0.9117
89 MLI 0.9117
90 BAL 0.9116
91 FUM 0.9112
92 P2D 0.9110
93 MZW 0.9108
94 MLA 0.9098
95 AMC 0.9098
96 WTZ 0.9097
97 6NA 0.9097
98 AAE 0.9091
99 BEN 0.9091
100 A3B 0.9087
101 4MV 0.9085
102 NBE 0.9083
103 PG3 0.9083
104 CIZ 0.9081
105 APY 0.9079
106 FW5 0.9078
107 SLP 0.9077
108 BP9 0.9076
109 SRT 0.9075
110 M58 0.9075
111 XYL 0.9074
112 RB5 0.9074
113 XLS 0.9072
114 PGA 0.9071
115 BUB 0.9071
116 CMS 0.9070
117 1AB 0.9069
118 271 0.9056
119 SHF 0.9055
120 IHG 0.9054
121 FQI 0.9054
122 3HL 0.9053
123 IZC 0.9046
124 HDA 0.9040
125 QSC 0.9040
126 HBX 0.9040
127 NXA 0.9039
128 MZ0 0.9039
129 HTX 0.9038
130 BAM 0.9036
131 NIO 0.9032
132 DAV 0.9027
133 NCA 0.9027
134 TP5 0.9025
135 AHB 0.9023
136 VAH 0.9023
137 LER 0.9019
138 4SD 0.9018
139 JAB 0.9018
140 B24 0.9017
141 SMV 0.9014
142 C21 0.9013
143 BUA 0.9013
144 1AC 0.9013
145 HPY 0.9011
146 MRY 0.9011
147 265 0.9009
148 HIO 0.9008
149 AC0 0.9006
150 HV2 0.9006
151 TEO 0.9005
152 LYS 0.9005
153 DTU 0.9003
154 UNU 0.9002
155 1PT 0.9002
156 IT2 0.9001
157 4VP 0.9000
158 HBA 0.8998
159 4HA 0.8997
160 MLM 0.8997
161 DTL 0.8996
162 23B 0.8993
163 BMD 0.8992
164 PRI 0.8991
165 JBN 0.8989
166 THE 0.8988
167 BNS 0.8984
168 FPI 0.8984
169 HVQ 0.8982
170 HYA 0.8979
171 MAE 0.8978
172 TLA 0.8977
173 XUL 0.8976
174 LDU 0.8971
175 SKJ 0.8970
176 KOJ 0.8970
177 MTG 0.8970
178 ICN 0.8968
179 1KA 0.8967
180 TZC 0.8967
181 CXF 0.8967
182 BML 0.8966
183 ETM 0.8966
184 CEE 0.8965
185 280 0.8965
186 AC5 0.8965
187 PUT 0.8965
188 DMV 0.8964
189 SD4 0.8963
190 IPH 0.8960
191 RSO 0.8959
192 MLE 0.8958
193 NVI 0.8957
194 3HR 0.8957
195 1LN 0.8956
196 NTN 0.8955
197 278 0.8955
198 COM 0.8954
199 GLU 0.8953
200 282 0.8952
201 ALA 0.8951
202 49F 0.8950
203 NBZ 0.8949
204 14J 0.8947
205 AKG 0.8946
206 SS1 0.8937
207 192 0.8936
208 IFM 0.8935
209 ITU 0.8934
210 2EZ 0.8934
211 GBD 0.8932
212 HSO 0.8930
213 285 0.8930
214 PYC 0.8929
215 OHG 0.8929
216 FEH 0.8927
217 GLN 0.8926
218 BAE 0.8926
219 PE9 0.8925
220 TAR 0.8925
221 2OP 0.8925
222 TZL 0.8922
223 ZBT 0.8922
224 R2B 0.8921
225 CEJ 0.8920
226 PAF 0.8917
227 VGL 0.8916
228 OK7 0.8915
229 DMG 0.8914
230 7WG 0.8912
231 RSF 0.8912
232 273 0.8912
233 XBT 0.8910
234 AHR 0.8909
235 DTT 0.8909
236 NPO 0.8908
237 1DJ 0.8908
238 IPU 0.8907
239 GOL 0.8903
240 R1X 0.8903
241 1MR 0.8902
242 OPE 0.8901
243 1SA 0.8901
244 HGQ 0.8900
245 CYH 0.8895
246 YRL 0.8895
247 3GR 0.8894
248 EDG 0.8894
249 LAC 0.8893
250 AL0 0.8893
251 BVC 0.8889
252 9SB 0.8888
253 F9P 0.8886
254 AG2 0.8886
255 URA 0.8882
256 MNN 0.8880
257 JYD 0.8879
258 BXO 0.8879
259 O8Y 0.8879
260 1P3 0.8878
261 4CS 0.8877
262 CXL 0.8875
263 PHB 0.8874
264 NK 0.8873
265 JZ1 0.8872
266 GXV 0.8871
267 DLY 0.8868
268 C5J 0.8865
269 PZA 0.8865
270 IND 0.8863
271 BUQ 0.8862
272 5AC 0.8862
273 26D 0.8862
274 DCL 0.8861
275 R67 0.8857
276 BSX 0.8857
277 RIB 0.8854
278 4CH 0.8854
279 NLP 0.8853
280 4FA 0.8853
281 PEP 0.8851
282 CRS 0.8851
283 PLU 0.8849
284 SAR 0.8848
285 FOA 0.8845
286 A20 0.8844
287 PAB 0.8843
288 S2G 0.8842
289 OXZ 0.8842
290 HAI 0.8839
291 DCD 0.8838
292 TB6 0.8838
293 JZ9 0.8835
294 MPH 0.8835
295 D2P 0.8834
296 OXM 0.8833
297 LLQ 0.8831
298 NIZ 0.8831
299 RBJ 0.8829
300 TH0 0.8828
301 SME 0.8827
302 MXN 0.8826
303 IXW 0.8825
304 FLA 0.8824
305 3SL 0.8824
306 QY9 0.8823
307 PY7 0.8823
308 BVG 0.8821
309 4JM 0.8820
310 BHO 0.8817
311 AC6 0.8817
312 C2B 0.8817
313 BHH 0.8815
314 8X3 0.8813
315 FBA 0.8813
316 CHT 0.8813
317 R8A 0.8813
318 PG0 0.8812
319 ODV 0.8812
320 PZI 0.8812
321 H3M 0.8811
322 EHM 0.8809
323 URF 0.8808
324 BU4 0.8807
325 4JL 0.8807
326 2HA 0.8805
327 OXL 0.8803
328 25T 0.8802
329 LZ1 0.8802
330 AZF 0.8801
331 PYF 0.8801
332 BZI 0.8801
333 KSW 0.8800
334 SS2 0.8797
335 3BB 0.8794
336 4JU 0.8794
337 CP 0.8794
338 2IM 0.8794
339 FJO 0.8793
340 4MA 0.8792
341 8EZ 0.8792
342 2XX 0.8792
343 1DH 0.8790
344 SPV 0.8790
345 PYR 0.8790
346 XAP 0.8789
347 PAE 0.8788
348 ICF 0.8787
349 2MH 0.8787
350 24T 0.8786
351 4HS 0.8784
352 DGL 0.8784
353 SAT 0.8783
354 J1Z 0.8783
355 CFI 0.8781
356 PBZ 0.8778
357 AEF 0.8778
358 L3Q 0.8775
359 0CT 0.8775
360 7A8 0.8774
361 ONL 0.8772
362 POA 0.8772
363 HGW 0.8770
364 GZ3 0.8770
365 54D 0.8769
366 MEU 0.8768
367 IDM 0.8768
368 DUC 0.8768
369 ISZ 0.8766
370 BE2 0.8764
371 2HG 0.8763
372 ETX 0.8762
373 GJZ 0.8761
374 TAU 0.8758
375 1Y6 0.8757
376 PPR 0.8752
377 PIH 0.8750
378 4JN 0.8749
379 BNF 0.8744
380 4XR 0.8740
381 MPD 0.8740
382 N4B 0.8738
383 ALQ 0.8738
384 WBU 0.8738
385 HL5 0.8734
386 286 0.8734
387 C2A 0.8731
388 2AS 0.8731
389 93B 0.8730
390 DGN 0.8728
391 FBJ 0.8727
392 FBM 0.8726
393 I1E 0.8726
394 2CK 0.8726
395 268 0.8725
396 PRA 0.8724
397 32O 0.8724
398 H76 0.8724
399 284 0.8723
400 1DQ 0.8722
401 DPF 0.8722
402 SAL 0.8722
403 V1L 0.8720
404 XPO 0.8720
405 OXQ 0.8720
406 2HE 0.8718
407 MD0 0.8716
408 2IT 0.8716
409 A2Q 0.8716
410 RCO 0.8714
411 HBD 0.8714
412 JKE 0.8712
413 K34 0.8711
414 60P 0.8708
415 2DR 0.8707
416 HY3 0.8706
417 1GP 0.8705
418 PCT 0.8704
419 EFS 0.8702
420 IOL 0.8702
421 LT1 0.8701
422 3OH 0.8701
423 ES6 0.8701
424 XM0 0.8700
425 VPR 0.8700
426 HYN 0.8699
427 ECE 0.8695
428 16D 0.8695
429 13P 0.8694
430 VNJ 0.8694
431 GG6 0.8693
432 PAH 0.8693
433 7C3 0.8692
434 3AB 0.8691
435 SHO 0.8691
436 53C 0.8690
437 3U4 0.8687
438 GLY GLY 0.8687
439 PAC 0.8683
440 IDH 0.8683
441 FUB 0.8680
442 2EH 0.8679
443 G3P 0.8674
444 HHN 0.8672
445 6M4 0.8671
446 ACA 0.8671
447 GAG 0.8671
448 HHQ 0.8670
449 7N0 0.8665
450 0V5 0.8665
451 TTO 0.8663
452 PMB 0.8662
453 BVF 0.8661
454 FB2 0.8661
455 GYE 0.8660
456 7VD 0.8658
457 P7I 0.8658
458 FCN 0.8656
459 NAK 0.8655
460 L60 0.8655
461 TH7 0.8647
462 9TY 0.8647
463 URP 0.8645
464 S0H 0.8643
465 MBN 0.8643
466 E60 0.8640
467 MSF 0.8640
468 TPA 0.8639
469 IMR 0.8639
470 3CH 0.8639
471 1WD 0.8638
472 4SV 0.8637
473 ICC 0.8632
474 EGD 0.8631
475 GXE 0.8630
476 F05 0.8628
477 LG3 0.8624
478 DE5 0.8619
479 24B 0.8619
480 SW7 0.8618
481 GGL 0.8615
482 NIS 0.8612
483 BUO 0.8611
484 PEQ 0.8611
485 CYT 0.8607
486 LG5 0.8606
487 8CL 0.8606
488 HMH 0.8596
489 RIP 0.8595
490 WOT 0.8591
491 3AP 0.8590
492 BZX 0.8590
493 1CB 0.8590
494 8GF 0.8584
495 HVK 0.8583
496 LGA 0.8574
497 4AP 0.8571
498 B3R 0.8569
499 PYD 0.8569
500 3OC 0.8567
501 N6C 0.8567
502 HBS 0.8566
503 OTR 0.8565
504 8EW 0.8563
505 3NT 0.8562
506 HEW 0.8561
507 2AP 0.8560
508 34V 0.8552
509 GLL 0.8551
510 SHV 0.8545
511 NSP 0.8539
512 826 0.8537
513 M3T 0.8522
514 MCT 0.8518
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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