Receptor
PDB id Resolution Class Description Source Keywords
4EHQ 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CALMODULIN BINDING DOMAIN OF ORAI1 IN C WITH CA2+/CALMODULIN DISPLAYS A UNIQUE BINDING MODE RATTUS NORVEGICUS CALMODULIN ORAI1 CALCIUM DEPENDENT INACTIVATION EF HAND BINDING CALCIUM-DEPENDENT INACTIVATION CALMODULIN BINDINGOF ORAI1 NONE CYTOSOL PROTEIN BINDING
Ref.: CRYSTAL STRUCTURE OF CALMODULIN BINDING DOMAIN OF O COMPLEX WITH CA2+*CALMODULIN DISPLAYS A UNIQUE BIND J.BIOL.CHEM. V. 287 43030 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:201;
A:202;
A:203;
A:204;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
GBL A:205;
A:206;
A:207;
G:101;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
86.089 C4 H6 O2 C1CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EHQ 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CALMODULIN BINDING DOMAIN OF ORAI1 IN C WITH CA2+/CALMODULIN DISPLAYS A UNIQUE BINDING MODE RATTUS NORVEGICUS CALMODULIN ORAI1 CALCIUM DEPENDENT INACTIVATION EF HAND BINDING CALCIUM-DEPENDENT INACTIVATION CALMODULIN BINDINGOF ORAI1 NONE CYTOSOL PROTEIN BINDING
Ref.: CRYSTAL STRUCTURE OF CALMODULIN BINDING DOMAIN OF O COMPLEX WITH CA2+*CALMODULIN DISPLAYS A UNIQUE BIND J.BIOL.CHEM. V. 287 43030 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4EHQ - GBL C4 H6 O2 C1CC(=O)OC....
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 4EHQ - GBL C4 H6 O2 C1CC(=O)OC....
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 4EHQ - GBL C4 H6 O2 C1CC(=O)OC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GBL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GBL 1 1
2 ECE 0.6 0.842105
Similar Ligands (3D)
Ligand no: 1; Ligand: GBL; Similar ligands found: 379
No: Ligand Similarity coefficient
1 BAQ 1.0000
2 6SP 1.0000
3 1CB 1.0000
4 ATQ 0.9957
5 3TR 0.9950
6 HOW 0.9940
7 2AI 0.9930
8 1MZ 0.9920
9 4MZ 0.9920
10 7EX 0.9912
11 MR3 0.9900
12 3MT 0.9900
13 5MP 0.9900
14 2MZ 0.9900
15 MZY 0.9891
16 IPH 0.9885
17 AMT 0.9880
18 A2Q 0.9821
19 3ZS 0.9811
20 CYH 0.9805
21 CXL 0.9805
22 5KX 0.9796
23 GOA 0.9785
24 HAI 0.9784
25 OXL 0.9770
26 JZ6 0.9760
27 V1L 0.9748
28 L60 0.9747
29 LGA 0.9740
30 9PO 0.9730
31 2AP 0.9730
32 HVK 0.9720
33 BYZ 0.9720
34 ES3 0.9720
35 HRZ 0.9720
36 2IM 0.9716
37 3AP 0.9710
38 4AP 0.9700
39 OXM 0.9688
40 MBN 0.9680
41 93B 0.9678
42 MZ0 0.9674
43 OXD 0.9662
44 4AX 0.9659
45 GOL 0.9655
46 3OH 0.9638
47 GLV 0.9638
48 NVI 0.9635
49 WOT 0.9632
50 PYZ 0.9630
51 2KT 0.9629
52 PYR 0.9626
53 HYN 0.9620
54 MB3 0.9615
55 FAH 0.9614
56 KSW 0.9610
57 0PY 0.9596
58 B20 0.9588
59 HAE 0.9587
60 P1R 0.9584
61 BNZ 0.9584
62 LAC 0.9580
63 GLY 0.9579
64 GXE 0.9570
65 CEJ 0.9570
66 8CL 0.9569
67 NIE 0.9561
68 XIX 0.9558
69 MMZ 0.9558
70 PPI 0.9557
71 HGY 0.9542
72 PHZ 0.9533
73 HHN 0.9530
74 PIH 0.9529
75 BU4 0.9519
76 AOA 0.9515
77 BVG 0.9514
78 HSL 0.9510
79 AKR 0.9504
80 2OP 0.9493
81 TTO 0.9482
82 J3K 0.9471
83 DAL 0.9469
84 F3V 0.9462
85 XAP 0.9458
86 2A1 0.9448
87 DMI 0.9440
88 HGW 0.9439
89 R3W 0.9439
90 2EZ 0.9436
91 NHY 0.9436
92 F50 0.9431
93 BVC 0.9427
94 PRI 0.9426
95 ALA 0.9425
96 24T 0.9424
97 25T 0.9424
98 AGU 0.9420
99 3GR 0.9416
100 HVQ 0.9416
101 2A3 0.9416
102 IMD 0.9412
103 HUH 0.9410
104 NAK 0.9410
105 MGX 0.9404
106 SER 0.9402
107 NIS 0.9394
108 SMB 0.9394
109 DTI 0.9385
110 03W 0.9385
111 DGY 0.9385
112 MLI 0.9385
113 NMU 0.9384
114 DSN 0.9382
115 TRI 0.9382
116 HVB 0.9381
117 ALQ 0.9380
118 HIU 0.9380
119 THR 0.9377
120 HBS 0.9374
121 3PY 0.9373
122 SYN 0.9373
123 PZO 0.9367
124 26D 0.9363
125 HUI 0.9360
126 MLA 0.9357
127 PYM 0.9348
128 2RA 0.9347
129 HPY 0.9347
130 URA 0.9333
131 BUA 0.9327
132 GXV 0.9326
133 BAL 0.9320
134 DBB 0.9319
135 A3B 0.9319
136 DMG 0.9319
137 SAR 0.9315
138 HBR 0.9307
139 MEU 0.9306
140 BUO 0.9296
141 1DH 0.9295
142 61G 0.9295
143 DXX 0.9291
144 285 0.9287
145 280 0.9286
146 MMU 0.9286
147 DE2 0.9285
148 5Y9 0.9284
149 C5J 0.9277
150 1AC 0.9273
151 H3M 0.9272
152 APY 0.9262
153 PXO 0.9260
154 ABA 0.9249
155 E60 0.9246
156 ETF 0.9243
157 2HA 0.9239
158 KG7 0.9231
159 TSZ 0.9223
160 CYS 0.9222
161 HGQ 0.9212
162 39J 0.9199
163 282 0.9198
164 278 0.9197
165 EGD 0.9195
166 CRS 0.9195
167 DUC 0.9188
168 BUQ 0.9188
169 4XX 0.9182
170 9A4 0.9178
171 AMC 0.9164
172 NBE 0.9159
173 4CH 0.9155
174 40O 0.9152
175 FW5 0.9152
176 3CL 0.9152
177 4JU 0.9147
178 BMD 0.9146
179 CYT 0.9141
180 ATO 0.9139
181 PY7 0.9139
182 RP7 0.9135
183 284 0.9132
184 8GF 0.9131
185 LG3 0.9131
186 3ZQ 0.9129
187 ABN 0.9115
188 PYJ 0.9114
189 PCR 0.9104
190 MTG 0.9104
191 MLM 0.9103
192 1MR 0.9103
193 HBX 0.9099
194 CHT 0.9096
195 8LG 0.9095
196 RCO 0.9093
197 HQE 0.9090
198 BML 0.9088
199 9CL 0.9084
200 FPI 0.9084
201 CIG 0.9084
202 CAQ 0.9081
203 1AN 0.9080
204 TMT 0.9080
205 BXA 0.9077
206 25R 0.9076
207 2MH 0.9076
208 4JN 0.9075
209 LG5 0.9072
210 IOL 0.9071
211 3CH 0.9070
212 DCY 0.9067
213 TMZ 0.9066
214 BVF 0.9066
215 TF4 0.9063
216 B3R 0.9061
217 C2N 0.9061
218 ALF 0.9058
219 HHQ 0.9057
220 DA1 0.9057
221 93Q 0.9055
222 LG4 0.9051
223 ICC 0.9050
224 PYF 0.9041
225 76X 0.9041
226 B24 0.9040
227 IDH 0.9038
228 HEW 0.9037
229 L89 0.9036
230 FP2 0.9035
231 4HS 0.9035
232 PLQ 0.9030
233 92Z 0.9030
234 JZ0 0.9023
235 M3T 0.9022
236 BEW 0.9019
237 FJO 0.9017
238 2HE 0.9016
239 PXY 0.9010
240 FPN 0.9010
241 NCM 0.9002
242 1BP 0.9001
243 938 0.8991
244 2AF 0.8983
245 3HL 0.8974
246 SLP 0.8972
247 CP2 0.8970
248 TAN 0.8966
249 ALO 0.8959
250 3BB 0.8956
251 D2P 0.8955
252 BRP 0.8953
253 4H2 0.8953
254 PRO 0.8948
255 TFB 0.8945
256 OHG 0.8944
257 CNH 0.8940
258 AAE 0.8937
259 TAY 0.8937
260 J1Z 0.8934
261 2CH 0.8928
262 4DX 0.8921
263 HV2 0.8920
264 3HR 0.8918
265 HTS 0.8911
266 CRD 0.8910
267 MRY 0.8907
268 OXE 0.8900
269 FOA 0.8896
270 JBN 0.8896
271 YHO 0.8894
272 TB0 0.8887
273 R2B 0.8884
274 192 0.8883
275 AKB 0.8879
276 P2D 0.8878
277 KIV 0.8874
278 MAK 0.8872
279 PYC 0.8869
280 VAL 0.8864
281 2PC 0.8864
282 BUB 0.8863
283 TCV 0.8863
284 ITU 0.8853
285 HLT 0.8852
286 6X8 0.8848
287 LER 0.8841
288 1DU 0.8838
289 23W 0.8838
290 IQ0 0.8834
291 HSW 0.8827
292 YAN 0.8820
293 BTL 0.8819
294 DPR 0.8812
295 PRS 0.8811
296 VSO 0.8811
297 BP9 0.8807
298 PPF 0.8802
299 273 0.8797
300 FPY 0.8783
301 TZC 0.8776
302 LDU 0.8767
303 TAU 0.8758
304 265 0.8755
305 WBU 0.8737
306 SMV 0.8735
307 RSF 0.8727
308 MLT 0.8727
309 R8A 0.8722
310 URF 0.8721
311 BAE 0.8714
312 JZ3 0.8707
313 AF3 0.8706
314 TP5 0.8705
315 1AB 0.8705
316 JZ5 0.8703
317 EDG 0.8703
318 ETM 0.8701
319 ACT 0.8700
320 SSN 0.8698
321 EDO 0.8698
322 T2C 0.8686
323 9X7 0.8675
324 3MC 0.8669
325 1XX 0.8668
326 PYG 0.8666
327 HSE 0.8665
328 9YL 0.8660
329 PUT 0.8657
330 PAE 0.8655
331 ICP 0.8653
332 1MC 0.8650
333 ACM 0.8649
334 286 0.8646
335 TDR 0.8641
336 HSM 0.8639
337 CP 0.8637
338 MBD 0.8630
339 DTU 0.8625
340 SEY 0.8622
341 3FA 0.8621
342 NEQ 0.8620
343 BZI 0.8617
344 GVH 0.8613
345 ASP 0.8611
346 JZ1 0.8610
347 BZF 0.8609
348 HY3 0.8608
349 DEN 0.8604
350 FFP 0.8603
351 4HO 0.8600
352 IDM 0.8598
353 0R1 0.8598
354 6MH 0.8598
355 5AC 0.8597
356 MPI 0.8596
357 IND 0.8596
358 LZ1 0.8591
359 GAG 0.8591
360 MCT 0.8590
361 FLA 0.8586
362 2MY 0.8582
363 5UC 0.8582
364 AXO 0.8580
365 C21 0.8580
366 2C9 0.8573
367 NK 0.8571
368 TH0 0.8562
369 XYD 0.8560
370 OXQ 0.8560
371 0CT 0.8558
372 FLM 0.8556
373 4ZE 0.8554
374 5MH 0.8547
375 XBZ 0.8547
376 3MH 0.8540
377 BR9 0.8530
378 4CL 0.8520
379 27Y 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EHQ; Ligand: GBL; 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: 4ehq.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4EHQ; Ligand: GBL; 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: 4ehq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4EHQ; Ligand: GBL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ehq.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4EHQ; Ligand: GBL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ehq.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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