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Receptor
PDB id Resolution Class Description Source Keywords
2CIX 1.8 Å EC: 1.11.1.10 CHLOROPEROXIDASE COMPLEXED WITH CYCLOPENTANEDIONE CALDARIOMYCES FUMAGO OXIDOREDUCTASE HEME IRON CHLORIDE MANGANESE PEROXIDASE PYRROLIDONE CARBOXYLIC ACID GLYCOPROTEIN METAL-BINDING
Ref.: CRYSTAL STRUCTURES OF CHLOROPEROXIDASE WITH ITS BOUND SUBSTRATES AND COMPLEXED WITH FORMATE, ACETATE, AND NITRATE. J.BIOL.CHEM. V. 281 23990 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR A:1321;
A:1322;
A:1323;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
79.904 Br [Br-]
CEJ A:1320;
Valid;
none;
Kd = 33 mM
98.1 C5 H6 O2 C1CC(...
EDO A:1319;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HEM A:1300;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MAN A:1307;
A:1308;
A:1309;
A:1310;
A:1311;
A:1312;
A:1313;
A:1314;
A:1315;
A:1318;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
MAN MAN A:1316;
Part of Protein;
none;
submit data
342.297 n/a O(CC1...
MN A:1299;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
NAG A:1301;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:1305;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA A:1302;
Part of Protein;
none;
submit data
570.545 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CIX 1.8 Å EC: 1.11.1.10 CHLOROPEROXIDASE COMPLEXED WITH CYCLOPENTANEDIONE CALDARIOMYCES FUMAGO OXIDOREDUCTASE HEME IRON CHLORIDE MANGANESE PEROXIDASE PYRROLIDONE CARBOXYLIC ACID GLYCOPROTEIN METAL-BINDING
Ref.: CRYSTAL STRUCTURES OF CHLOROPEROXIDASE WITH ITS BOUND SUBSTRATES AND COMPLEXED WITH FORMATE, ACETATE, AND NITRATE. J.BIOL.CHEM. V. 281 23990 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CIX Kd = 33 mM CEJ C5 H6 O2 C1CC(=O)CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CIX Kd = 33 mM CEJ C5 H6 O2 C1CC(=O)CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CIX Kd = 33 mM CEJ C5 H6 O2 C1CC(=O)CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CEJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CEJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CIX; Ligand: CEJ; Similar sites found with APoc: 384
This union binding pocket(no: 1) in the query (biounit: 2cix.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5MT9 SRO None
2 1ZEI CRS None
3 4F4S EFO None
4 2V1O COA None
5 5DXE EST 0.766284
6 5DXG EST 0.766284
7 5WGD EST 0.766284
8 5DX3 EST 0.766284
9 5WGQ EST 0.766284
10 2QZO KN1 0.775194
11 2QA8 GEN 0.775194
12 5HYR EST 0.775194
13 4MGB XDH 0.784314
14 4MG8 27J 0.784314
15 4TUZ 36J 0.784314
16 4MG7 27H 0.784314
17 4MGD 27N 0.784314
18 4MG9 27K 0.784314
19 4MGA 27L 0.784314
20 5AAV GW5 0.793651
21 2BJ4 OHT 0.793651
22 3UUA 0CZ 0.796813
23 3UUD EST 0.796813
24 4TV1 36M 0.796813
25 2QE4 JJ3 0.806452
26 3EE4 MYR 1.00334
27 4XV1 904 1.0274
28 1Y7I SAL 1.1194
29 1PZL MYR 1.26582
30 1WPY BTN 1.2766
31 5B25 4QJ 1.33779
32 5KLP IHP 1.33779
33 3AHQ FAD 1.33779
34 3KFC 61X 1.58103
35 1C9K 5GP 1.66667
36 3EWC MCF 1.67224
37 3RS8 APR 1.67224
38 1FCH TYR GLN SER LYS LEU 1.67224
39 2Q2Y ADP 1.67224
40 2Q2Y MKR 1.67224
41 6CB2 OLC 1.70648
42 6MPT C30 1.74825
43 3ND6 ATP 1.75439
44 6B5Q PPI CZS 2KY MLY 1XY 1.77778
45 3X1M COA 1.88679
46 2I0G I0G 1.94553
47 4KXL 6C6 1.97368
48 4PYW ACE THR THR ALA ILE NH2 2.00669
49 2BTO GTP 2.00669
50 5EK3 5PK 2.00669
51 6BMS PLM 2.00669
52 3D9F N6C 2.00669
53 3D9F FAD 2.00669
54 4B1V LAB 2.00669
55 4MRV HGD 2.00669
56 4MRS GDS 2.00669
57 5B0I BOG 2.00669
58 4MRP GSH 2.00669
59 3EBL GA4 2.00669
60 1H9G COA MYR 2.05761
61 1U3R 338 2.07469
62 5F5N 5VD 2.07612
63 2YJD YJD 2.08333
64 3OLL EST 2.08333
65 4J24 EST 2.08333
66 4J26 EST 2.08333
67 3T03 3T0 2.11268
68 2HFP NSI 2.12766
69 3G4G D71 2.13777
70 1NHZ 486 2.14286
71 2BHW NEX 2.15517
72 5K7H IVC 2.1645
73 5CHR 4NC 2.18978
74 5TWO 7MV 2.20588
75 5UC9 MYR 2.21239
76 1MRH FMC 2.28137
77 2AMV BIN 2.34114
78 5GUE GGS 2.34114
79 5IUY BOG 2.34114
80 6BR9 6OU 2.34114
81 5MU6 KFK 2.34114
82 5MU6 MYA 2.34114
83 3T58 FAD 2.34114
84 4P6X HCY 2.35294
85 1OKC CXT 2.3569
86 1I0S NAP 2.36686
87 3L0E G58 2.37154
88 2FP2 TSA 2.40964
89 3WH1 NAG NAG NAG NAG 2.42718
90 5UNJ RJW 2.44898
91 3IQE F42 2.4735
92 3IQE H4M 2.4735
93 3FZG SAM 2.5
94 3BEJ MUF 2.52101
95 3DCT 064 2.55319
96 1XON PIL 2.5788
97 3P0K FAD 2.63158
98 4OIV XX9 2.65487
99 1IG3 VIB 2.6616
100 4URN NOV 2.66667
101 3WCA FPS 2.67559
102 5G57 6M5 2.67559
103 1SAY PYR 2.67559
104 3COW 52H 2.67559
105 3KAL HGS 2.67559
106 5GVH FMN 2.67559
107 5MBC FMN 2.67559
108 3ET3 ET1 2.73973
109 6BR8 6OU 2.77778
110 5X4Q 7Z6 2.83688
111 1HG4 LPP 2.86738
112 2EIX FAD 2.88066
113 1FM9 9CR 2.94118
114 6F6E PLM 3.01003
115 5AZC PGT 3.01003
116 5JFL NAD 3.01003
117 3W54 RNB 3.01003
118 3HR1 PF9 3.01003
119 1UBY DMA 3.01003
120 2J7T 274 3.01003
121 4M8E 29V 3.0303
122 4POJ 2VP 3.0303
123 3H0A D30 3.07018
124 2ZCQ B65 3.07167
125 5NI5 8YB 3.125
126 1YUC EPH 3.13725
127 3OJI PYV 3.1746
128 2Q1H AS4 3.2
129 2C3Q GTX 3.23887
130 5X5M 7YU 3.24074
131 3LOO B4P 3.28767
132 1T27 PCW 3.32103
133 4Y9J UCC 3.34448
134 4E90 7RG 3.34448
135 1YSL COA 3.34448
136 3KP6 SAL 3.34448
137 6ESN BWE 3.37079
138 4WX0 HXD 3.42205
139 4DL8 UMP AF3 PO4 3.44828
140 5SYN 71T 3.4632
141 4WN5 MVC 3.47826
142 6AYH C3G 3.48259
143 4R6W PC 3.48837
144 5NTW 98N 3.50195
145 6AYI C3G 3.51759
146 3MBG FAD 3.59712
147 6ET8 BWH 3.6036
148 5SVV FMN 3.64964
149 1DMH LIO 3.67893
150 3G5N PB2 3.67893
151 4QGE 35O 3.67893
152 1M13 HYF 3.67893
153 3V66 D3A 3.67893
154 3LN0 52B 3.67893
155 5LGA 6VH 3.67893
156 4X6K 3XR 3.7037
157 6BMM OLB 3.75427
158 1JAY F42 3.77358
159 4XU6 TDA 3.80952
160 3ANP DCC 3.92157
161 3U5S FAD 3.96825
162 1OQC FAD 4
163 2HJ3 FAD 4
164 3O55 FAD 4
165 1XOC VAL ASP SER LYS ASN THR SER SER TRP 4.01338
166 3G58 988 4.01338
167 2BW7 APC 4.01338
168 2BW7 ECS 4.01338
169 5W3Y IHP 4.01338
170 4GAA BES 4.01338
171 5W3X IHP 4.01338
172 2C49 ANP 4.01338
173 1U8V FAD 4.01338
174 1M2W MTL 4.01338
175 3NB0 G6P 4.01338
176 2GTE VA 4.03226
177 2GJ3 FAD 4.16667
178 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.1841
179 3D78 NBB 4.20168
180 4URS C2E 4.25532
181 5EUD 5S6 4.34783
182 6C7D EOJ 4.34783
183 4F97 GDP 4.34783
184 2OBD 2OB 4.34783
185 1XM4 PIL 4.34783
186 4SLI CNP 4.34783
187 5OHJ 9VE 4.34783
188 1XMY ROL 4.34783
189 5LOF 70R 4.34783
190 4LH7 NMN 4.34783
191 5OM2 DXT 4.34783
192 1XMU ROF 4.34783
193 3WYJ H78 4.34783
194 3NMV PYV 4.34783
195 5N8V KZZ 4.34783
196 2OBD PCW 4.34783
197 2ZRU FMN 4.34783
198 3RZ3 U94 4.37158
199 3VRV YSD 4.42804
200 1XRO LEU 4.43686
201 4H07 IPH 4.54545
202 3QCP FAD 4.68227
203 5IKH 6BW 4.68227
204 1EM6 CP4 4.68227
205 4ORM FMN 4.68227
206 4ORM ORO 4.68227
207 4ORM 2V6 4.68227
208 2QJY SMA 4.68227
209 4URX FK1 4.86486
210 4V2O CLQ 4.87805
211 5MWE TCE 4.93827
212 5UC1 486 4.95496
213 6CHP F0Y 4.96894
214 3BJC WAN 5.01672
215 3SHZ 5CO 5.01672
216 4PVV HO4 5.01672
217 4KWD JF2 5.01672
218 3GWT 066 5.01672
219 5UC4 83S 5.01672
220 1MI3 NAD 5.01672
221 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 5.10204
222 4OHU NAD 5.19031
223 4OHU 2TK 5.19031
224 1YYE 196 5.22388
225 3IIS PID 5.29801
226 3PVT 3HC 5.35117
227 4U0S ADP 5.35117
228 5L7G 6QE 5.35117
229 2NP9 YE1 5.35117
230 4OAR 2S0 5.35117
231 5Y79 3PG 5.35117
232 3AQT RCO 5.35117
233 1G27 BB1 5.35714
234 6D55 FWA 5.38922
235 6BVK EAV 5.38922
236 6BVL EBY 5.38922
237 6BVJ EAS 5.38922
238 6BVM EBV 5.38922
239 6D56 FVM 5.38922
240 6D5E FVG 5.38922
241 6D5G FVD 5.38922
242 6BVI EC4 5.38922
243 6D59 FVJ 5.38922
244 6D5L FW7 5.38922
245 5EY0 GTP 5.47445
246 5XK9 GST 5.60345
247 5XK9 DMA 5.60345
248 2PRG BRL 5.68182
249 5HGR 45D 5.68562
250 1YRX FMN 5.78512
251 3GFZ FMN 5.81114
252 4UDB CV7 5.88235
253 6B2M COA 5.94406
254 4E2J MOF 6
255 3RY9 1CA 6
256 4WZA ADP 6.02007
257 4WZA ACP 6.02007
258 3V78 ET 6.02007
259 4UNR QZE 6.02007
260 2YNE YNE 6.02007
261 2YNE NHW 6.02007
262 2YNC YNC 6.02007
263 4DM8 REA 6.02007
264 3GN8 DEX 6.0241
265 5UFS 1TA 6.04839
266 3L9R L9R 6.12245
267 4PGK Y69 6.14754
268 2Z6D FMN 6.15385
269 1SR7 MOF 6.17761
270 4XOQ F42 6.28019
271 1HDC CBO 6.29921
272 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 6.31579
273 2A3I C0R 6.32411
274 4IAE 1DX 6.34921
275 4V1T ADP 6.35452
276 4PJT 2YQ 6.35452
277 2BCG GER 6.35452
278 2WCJ M21 6.38298
279 3P7N FMN 6.58915
280 3GWL FAD 6.60377
281 4IS0 1R4 6.639
282 2VHW NAI 6.68896
283 1GVE CIT 6.68896
284 1PGP 6PG 6.68896
285 1DTL BEP 6.8323
286 3OTX AP5 7.02341
287 2FZW NAD 7.02341
288 3T50 FMN 7.03125
289 3FAL LO2 7.14286
290 1LRI CLR 7.14286
291 2RH1 CLR 7.35786
292 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 7.35786
293 2O1V ADP 7.35786
294 6BTQ E8S 7.42574
295 4NAT 2W5 7.5
296 4NAT ADP 7.5
297 2FKW RG1 7.54717
298 5EP2 AZU 7.69231
299 3VVY ET 7.73196
300 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 7.77778
301 3CX5 SMA 7.87402
302 3CXH SMA 7.87402
303 5OLK DTP 8.02676
304 5MZY 8EZ 8.06452
305 2AIB ERG 8.16327
306 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 8.30325
307 4Q6R 30J 8.3612
308 4KVL PLM 8.3612
309 1MID LAP 8.79121
310 3E85 BSU 8.86076
311 2V0U FMN 8.90411
312 5DJT FMN 8.96552
313 2PSM BAM 8.97436
314 4W97 UCA 9
315 3V1V GST 9.00693
316 5IM3 DTP 9.0301
317 4UWJ 7L5 9.0301
318 4UWJ MYA 9.0301
319 2UXI G50 9.04762
320 4RI1 ACO 9.13978
321 5LX9 OLB 9.15493
322 2CB8 MYA 9.1954
323 4XB4 45D 9.21053
324 4INW 1EY 9.28571
325 4P42 PEE 9.36455
326 3TGE TGE 9.36455
327 1K7L 544 9.375
328 4EES FMN 9.56522
329 4R38 RBF 10
330 3HP9 CF1 10.3679
331 5C1M OLC 10.4
332 2OZ5 7XY 11.0368
333 1TMX HGX 11.2628
334 2QQD AG2 11.3208
335 2QQC AG2 11.3208
336 1MT1 AG2 11.5385
337 1OW4 2AN 11.6279
338 1T57 FMN 11.6505
339 5DKK FMN 11.7241
340 5C9J STE 12.1212
341 3HUJ AGH 12.1212
342 2RFX LEU SER SER PRO VAL THR LYS SER PHE 12.1212
343 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 12.2449
344 1DQE BOM 12.4088
345 1L6O SER LEU LYS LEU MET THR THR VAL 12.6316
346 3IS2 FAD 12.987
347 5CFT 51G 13.5135
348 5CFT APC 13.5135
349 2A06 SMA 13.7124
350 1IID NHM 14.7157
351 5DJU FMN 14.7541
352 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 15
353 4WO4 JLS 15
354 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 15
355 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 15
356 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 15
357 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 15
358 1FK5 OLA 15.0538
359 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 15.1961
360 2ALG DAO 15.2174
361 2ALG HP6 15.2174
362 1N9L FMN 15.5963
363 4ELG 52J 15.6627
364 1IYK MYA 15.7191
365 4YV5 SVR 17.2131
366 1UVC STE 17.5824
367 3GWN FAD 18.4211
368 5Z84 PGV 18.6441
369 5ZCO PGV 18.6441
370 2DYR PGV 18.6441
371 2DYS TGL 18.6441
372 2DYR TGL 18.6441
373 5Z84 TGL 18.6441
374 2DYS PSC 18.6441
375 5Z84 CHD 18.6441
376 5ZCO TGL 18.6441
377 5Z84 PEK 18.6441
378 2DYS PEK 18.6441
379 5ZCO PEK 18.6441
380 5W97 CHD 18.6441
381 5ZCO CHD 18.6441
382 2DYR PEK 18.6441
383 2VDY HCY 19.0635
384 2Y69 CHD 20
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