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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:501;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
DCY A:502;
Valid;
none;
submit data
121.158 C3 H7 N O2 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 (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
11 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
12 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
13 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
14 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
15 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
16 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
17 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
18 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
19 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
20 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
21 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
22 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
23 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
24 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
25 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
26 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
27 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
11 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
12 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
13 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
14 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
15 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
16 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
17 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
18 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
19 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
20 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
21 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
22 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
23 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
24 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
25 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
26 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
27 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 4XF3 - CYS C3 H7 N O2 S C([C@@H](C....
11 4JTO - CYS C3 H7 N O2 S C([C@@H](C....
12 6CDN - CYS C3 H7 N O2 S C([C@@H](C....
13 4IER - 2CO C3 H7 N O4 S C([C@@H](C....
14 4KWL - 3SS C3 H6 O2 S2 C(CSS)C(=O....
15 4XF1 - CYS C3 H7 N O2 S C([C@@H](C....
16 4IEW - CYS C3 H7 N O2 S C([C@@H](C....
17 4Z82 - CYS C3 H7 N O2 S C([C@@H](C....
18 6BPX - CYS C3 H7 N O2 S C([C@@H](C....
19 5I0U - DCY C3 H7 N O2 S C([C@H](C(....
20 4PIZ - HCS C4 H9 N O2 S C(CS)[C@@H....
21 4IEY - 2CO C3 H7 N O4 S C([C@@H](C....
22 4IEU - 2CO C3 H7 N O4 S C([C@@H](C....
23 6BPS - CYS C3 H7 N O2 S C([C@@H](C....
24 5I0R - DCY C3 H7 N O2 S C([C@H](C(....
25 4XF4 - HCS C4 H9 N O2 S C(CS)[C@@H....
26 4PIY - HCS C4 H9 N O2 S C(CS)[C@@H....
27 4XF9 - HCS C4 H9 N O2 S C(CS)[C@@H....
28 6BPV - CYS C3 H7 N O2 S C([C@@H](C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCY; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS 1 1
2 DCY 1 1
3 DSN 0.65 0.84
4 SER 0.65 0.84
5 HCS 0.608696 0.916667
6 2RA 0.571429 0.807692
7 ABA 0.571429 0.75
8 DBB 0.571429 0.75
9 C2N 0.545455 0.791667
10 ASP 0.521739 0.703704
11 DAS 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 DAB 0.5 0.777778
15 HSE 0.5 0.75
16 LEU 0.48 0.692308
17 AS2 0.48 0.692308
18 API 0.48 0.62069
19 NVA 0.48 0.666667
20 CSO 0.48 0.677419
21 HL5 0.448276 0.740741
22 GLU 0.444444 0.642857
23 DGL 0.444444 0.642857
24 GGL 0.444444 0.642857
25 ORN 0.428571 0.740741
26 ALA 0.428571 0.608696
27 DAL 0.428571 0.608696
28 NLE 0.413793 0.62069
29 3GC 0.405405 0.647059
30 UN1 0.4 0.62069
31 MED 0.4 0.666667
32 DLY 0.4 0.714286
33 MET 0.4 0.666667
34 11C 0.4 0.62069
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: 385
This union binding pocket(no: 1) in the query (biounit: 5i0u.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5EPA AKG None
2 2ET1 GLV None
3 5TBM 79A None
4 2RDQ AKG None
5 5B09 4MX None
6 4BJ8 BTN None
7 1MDC PLM None
8 3E2M E2M None
9 1OGZ EQU None
10 2BS5 BGC GAL FUC None
11 3N0Y APC None
12 1QFT HSM None
13 3SAO NKN None
14 2HKA C3S None
15 3STK PLM None
16 4OCT AKG 1
17 5BU3 4W9 1.08696
18 3QP8 HL0 1.08696
19 1UNB AKG 1.5
20 1UNB PN1 1.5
21 1NX4 AKG 1.5
22 5MZI FAD 1.5
23 5MZI FYK 1.5
24 3OJI PYV 1.5873
25 1TT8 PHB 1.82927
26 2JIG PD2 2
27 3H7J PPY 2
28 1GQG DCD 2
29 1ZB6 GST 2
30 1ZB6 DIN 2
31 4NAO AKG 2
32 5T9F NAP 2
33 4G31 0WH 2
34 5GP0 GPP 2.01342
35 4WVW SLT 2.08333
36 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 2.12766
37 5C5T AKG 2.19298
38 3FW4 CAQ 2.24719
39 6BU0 IHP 2.29008
40 4HSJ 6PC 2.29885
41 4XCB HY0 2.5
42 4XCB AKG 2.5
43 5DRB 5FJ 2.5
44 3PFG SAM 2.5
45 3PFG TLO 2.5
46 6MPT C30 2.5
47 4M26 AKG 2.5
48 4CCN OGA 2.5
49 4M26 ZZU 2.5
50 4M26 SIN 2.5
51 3VRV YSD 2.5
52 4MNP SLB 2.5
53 1Q23 FUA 2.5
54 5W4W 9WG 2.5
55 4D4U FUC NDG GAL FUC 2.5
56 1J3R 6PG 2.63158
57 1QIN GIP 2.73224
58 5NLD LBT 2.8777
59 5HV0 AKG 3
60 5LUN OGA 3
61 5A3T MMK 3
62 5LUN ARG 3
63 3WW2 LPK 3
64 3WW2 SF6 3
65 3W21 AKG 3
66 5KR7 6X9 3
67 5ZM4 AKG 3
68 4OMJ 2TX 3
69 1OLM VTQ 3
70 4CCK OGA 3
71 2IO8 ADP 3
72 5YBL AKG 3
73 4CCO OGA 3
74 1F1V DHY 3
75 5ZM4 9FU 3
76 2RFZ CTR 3
77 2QUN FUD 3
78 5WGR FAD 3
79 4MLO PAM 3
80 3IU9 T07 3
81 5IXH OTP 3.10559
82 3GM5 CIT 3.14465
83 4ORR PE3 3.15789
84 1ERB ETR 3.27869
85 5D48 L96 3.28947
86 3MTX PGT 3.31126
87 3WG3 A2G GAL NAG FUC 3.37079
88 4IMO PWZ 3.40909
89 2HZQ STR 3.44828
90 2YG2 S1P 3.48837
91 2YG2 FLC 3.48837
92 4YRD 3IT 3.5
93 3AVR OGA 3.5
94 6FUL E7Z 3.5
95 4P7X AKG 3.5
96 4P7X YCP 3.5
97 2FCU AKG 3.5
98 5CAD PCA 3.5
99 5TUX ECH 3.5
100 1T27 PCW 3.5
101 5EOB 5QQ 3.5
102 2XMY CDK 3.5
103 3URB DPF 3.5
104 2Z81 PCJ 3.5
105 4O9S 2RY 3.5
106 4RPO T6C 3.5
107 4IXW IXW 3.5
108 6GWR FEW 3.5
109 5KWY C3S 3.5
110 3STD MQ0 3.63636
111 2PR5 FMN 3.78788
112 1OGX EQU 3.81679
113 2NNQ T4B 3.81679
114 1GG6 APL 3.81679
115 5UR6 8KM 3.8674
116 5T7I LAT NAG GAL 3.87097
117 5TPV TYD 3.92157
118 1WUB OTP 3.93258
119 6FXR AKG 4
120 3KV5 OGA 4
121 3H9A PPY 4
122 5YXC CIT 4
123 5GLT BGC GAL NAG GAL 4
124 2YNE YNE 4
125 2YNE NHW 4
126 4YZC STU 4
127 2JEN GLC GLC BGC XYS BGC XYS 4
128 2Z93 END 4
129 4XF6 INS 4
130 4XF6 LIP 4
131 4XF6 ADP 4
132 4QDF 30Q 4
133 5FYR INS 4
134 5FS0 5JC 4
135 1ODM ASV 4
136 4E2J MOF 4
137 4P42 PEE 4
138 1OFZ FUC 4
139 5YGE ACO 4.02299
140 5YGE GLU 4.02299
141 3T2W BTN 4.09836
142 1X0P FAD 4.1958
143 2GJ5 VD3 4.32099
144 1MID LAP 4.3956
145 1VYF OLA 4.44444
146 4Z28 BTN 4.47761
147 6EOZ 58K 4.5
148 2IUW AKG 4.5
149 3KV4 OGA 4.5
150 5HGR 45D 4.5
151 5UI2 EQ3 4.5
152 1UUO BRF 4.5
153 1UUO FMN 4.5
154 1UUO ORO 4.5
155 3RGA LSB 4.5
156 4NW6 2NS 4.5
157 2IGA XXP 4.5
158 6EOZ AKG 4.5
159 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 4.5
160 2IGA XX2 4.5
161 2IGA XX3 4.5
162 5FUI APY 4.54545
163 4HIA FMN 4.54545
164 5TFZ 7BC 4.66667
165 3T50 FMN 4.6875
166 5ML3 DL3 4.69799
167 2YGO PCF 4.78723
168 6GBV FMN 4.79452
169 2ARC ARA 4.87805
170 2ZSC BTN 4.96454
171 3MPB FRU 5
172 6HTO 5AD 5
173 6HTO MET 5
174 3E8N VRA 5
175 3E8N ATP 5
176 1TQP ATP 5
177 2AE2 PTO 5
178 2XIQ MLC 5
179 5LXB 7A9 5
180 2GQS C2R 5
181 2WPU KYT 5.03145
182 4EKV BTN 5.03145
183 5LDQ NAP 5.08475
184 6F4T OGA 5.09804
185 5HA0 LTD 5.12821
186 1QY1 PRZ 5.17241
187 4NS0 PIO 5.26316
188 1I82 BGC BGC 5.29101
189 5BVB DOG 5.30303
190 2CM4 RCL 5.33333
191 1N5S ADL 5.35714
192 4ZU4 4TG 5.40541
193 1SWG BTN 5.46875
194 5JSP DQY 5.5
195 3PUA OGA 5.5
196 4Q0P 0MK 5.5
197 5Y4K AKR 5.5
198 3RWP ABQ 5.5
199 1OIJ AKG 5.5
200 5FQK 6NT 5.5
201 3P7N FMN 5.5
202 3NKT 1HN 5.5
203 2XN3 ID8 5.5
204 1OS7 TAU 5.5
205 1OS7 AKG 5.5
206 5EO8 TFU 5.5
207 2XN5 FUN 5.5
208 1OIK AKG 5.5
209 1LN1 DLP 5.5
210 2OBD 2OB 5.5
211 6CED EYA 5.60748
212 1GT4 UNA 5.66038
213 2YGN PCF 5.76923
214 4YLZ LAT NAG GAL 5.88235
215 6GNO XDI 5.92593
216 4B1M FRU FRU 5.94595
217 5JWP AKG 6
218 4NPL AKG 6
219 3NNF AKG 6
220 4BG1 OGA 6
221 4BG1 IVL 6
222 1XE7 GUN 6
223 5KD6 6C7 6
224 5H5A 6OU 6
225 5XQW 8EU 6
226 1O4T OXL 6.01504
227 1ZZ7 S0H 6.06061
228 3SCH TB6 6.06061
229 4WUJ FMN 6.12245
230 5FPX GLY SER SER HIS HIS HIS HIS HIS 6.19469
231 4BX7 B4F 6.25
232 3E85 BSU 6.32911
233 4PSB GA3 6.45161
234 1V7R CIT 6.45161
235 5IQT 6CU 6.5
236 5IQT AKG 6.5
237 3FW9 SLX 6.5
238 4WW7 AMP 6.5
239 1REQ DCA 6.5
240 3RUG DB6 6.5
241 3A16 PXO 6.5
242 4IAW LIZ 6.91489
243 4XAC AKG 7
244 5OX6 A1Z 7
245 5L9V OGA 7
246 5L9B AKG 7
247 4IGQ THR M3L GLN 7
248 3HQR OGA 7
249 4JZR 4JR 7
250 5C3R AKG 7
251 5C3R HMU 7
252 5XEG AKG 7
253 4IGQ OGA 7
254 4RFR RHN 7
255 1TFZ 869 7
256 2YAK OSV 7
257 6D61 4AA 7.17949
258 3EW2 BTN 7.40741
259 3N9Q OGA 7.5
260 3N9P OGA 7.5
261 3N9O OGA 7.5
262 4N14 WR7 7.5
263 3PUR 2HG 7.5
264 5DQ8 FLF 7.5
265 2A1X AKG 7.5
266 5VE5 GSH 7.5
267 5FU3 BGC BGC BGC 7.54717
268 1BHX ASP PHE GLU GLU ILE 7.61905
269 4ZU5 THM 7.63889
270 5IXG OTP 7.69231
271 5F3I 5UJ 8
272 5FWE OGA 8
273 2Q8E OGA 8
274 2OS2 OGA 8
275 2P5B OGA 8
276 2YBP 2HG 8
277 6H8P OGA 8
278 5LY2 OGA 8
279 1I7E IBS 8
280 3KDJ A8S 8
281 5N87 N66 8
282 5NCJ SIN 8
283 3JRS A8S 8
284 4C2V YJA 8
285 6AMI TRP 8
286 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 8
287 2OVD DAO 8.24176
288 4IAE 1DX 8.46561
289 4IE6 UN9 8.5
290 2VQ5 HBA 8.5
291 1MEX RAC 8.5
292 1LRH NLA 8.58896
293 2ZHL NAG GAL GAL NAG 8.78378
294 1Y9Q MED 8.85417
295 5FWJ MMK 9
296 4WO4 JLS 9
297 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 9
298 6F9G PUT 9
299 4D06 NAR 9
300 1U0A BGC BGC BGC BGC 9
301 5IXK 6EW 9
302 5IH9 6BF 9
303 5YBN AKG 9.23567
304 3A6T 8OG 9.30233
305 2X34 UQ8 9.39227
306 4MNS 2AX 9.43396
307 2D6M LBT 9.43396
308 2X32 OTP 9.49721
309 6F6D AKG 9.5
310 5FP3 3JI 9.5
311 5NBW 8SK 9.5
312 4J25 OGA 9.60699
313 4RYV ZEA 9.67742
314 2XUM OGA 10
315 4B7E OGA 10
316 3P3N AKG 10
317 1H2K OGA 10
318 1H2M OGA 10
319 2WA4 069 10
320 1QZY TDE 10
321 5LGA 6VH 10
322 2NSX IFM 10
323 2E56 MYR 10.4167
324 4ZXA H8N 10.5
325 4WVO 3UZ 10.5
326 6F6J CUW 10.5
327 6F6J SIN 10.5
328 4QCK ASD 10.5
329 6HDT BTN 10.5263
330 4AZP A9M 10.8696
331 5EPQ OLA 10.9756
332 4LIT AKG 11
333 1ZHX HC3 11
334 5XVG 8FX 11
335 5U98 1KX 11
336 3ZDS HQ9 11
337 3ZDS HMQ 11
338 1SR7 MOF 11
339 3ZDS OMD 11
340 4OAR 2S0 11
341 3D72 FAD 11.4094
342 1GP6 DH2 11.5
343 1GP6 SIN 11.5
344 1GP6 QUE 11.5
345 3L0E G58 11.5
346 4UF0 MMK 11.5
347 2Z77 HE7 11.5108
348 3IS2 FAD 11.6883
349 5O9W AKG 12
350 5UQD AKG 12
351 2TPS TPS 12
352 2P7Q GG6 12.0301
353 2A4W BLM 12.3188
354 2Z6D FMN 13.0769
355 4R38 RBF 13.5714
356 5FLJ QUE 13.9785
357 4QXB OGA 14
358 5FP4 YC8 14.5
359 5OO5 UUA 14.5161
360 4MUV PCG 14.7887
361 5NW7 9C2 15
362 6EXF LYS 15
363 1Y0G 8PP 15.1832
364 4MA6 28E 15.2866
365 6GG9 FMN 15.4321
366 2OG7 SIN 16
367 5UNJ RJW 16
368 5Y72 DST 16.5
369 5VNF VAL THR SER VAL VAL 17.1975
370 4GGZ BTN 17.3913
371 3PG7 PTY 17.5
372 4J36 1HR 17.5
373 4J36 FAD 17.5
374 3OPT AKG 18.5
375 1EWF PC1 18.5
376 4JH6 FCN 19.5652
377 3KFF ZBT 20.3704
378 3KFF XBT 20.3704
379 2Y0I AKG 23.8095
380 4OJ8 AKG 26.5
381 4OJ8 2TQ 26.5
382 2GC0 PAN 27.1277
383 2WBP ZZU 28
384 2WBP SIN 28
385 4BXF AKG 31.5789
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