Receptor
PDB id Resolution Class Description Source Keywords
3G53 1.64 Å NON-ENZYME: TRANSPORT LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HEMOG WILD TYPE WITH CO BOUND TO HEME AND CHLOROPROPYL BENZENE BOX E4 CAVITY ANADARA INAEQUIVALVIS OXYGEN TRANSPORT ALLOSTERY OXYGEN AFFINITY CYTOPLASM HEMMETAL-BINDING OXYGEN STORAGE/TRANSPORT OXYGEN BINDING
Ref.: LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIME STUDIES BY TIME-RESOLVED CRYSTALLO-GRAPHY, XE BINDI COMPUTATIONAL ANALYSIS. STRUCTURE V. 17 1494 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMO A:148;
B:148;
 Invalid;
Invalid;
 none;
none;
 submit data
28.01 C O [C-]#...
HEM A:147;
B:147;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
LT1 A:150;
 Valid;
 none;
 submit data
154.637 C9 H11 Cl c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G4Q 1.6 Å NON-ENZYME: TRANSPORT LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HEMOGLOBIN: WILD TYPE WITH CO BOUND TO HEME AND CHLOROFORM B OUND TO THE XE4 CAVITY SCAPHARCA INAEQUIVALVIS OXYGEN TRANSPORT ALLOSTERY OXYGEN AFFINITY CYTOPLASM HEME IRON METAL-BINDING OXYGEN STORAGE/TRANSPORT OXYGENBINDING TRANSPORT
Ref.: LIGAND MIGRATION AND CAVITIES WITHIN SCAPHARCA DIMERIC HBI: STUDIES BY TIME-RESOLVED CRYSTALLO-GRAPHY, XE BINDING, AND COMPUTATIONAL ANALYSIS. STRUCTURE V. 17 1494 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3G4W - 8CL C6 H5 Cl c1ccc(cc1)....
2 3G4V - 7CL C5 H11 Cl CCCCCCl
3 3G4U - 0CL C3 H6 Cl2 C(CCl)CCl
4 3G52 - CEE C8 H9 Cl c1ccc(cc1)....
5 3G4Y - 9CL C7 H7 Cl c1ccc(cc1)....
6 3G4Q - MCH C H Cl3 C(Cl)(Cl)C....
7 3G53 - LT1 C9 H11 Cl c1ccc(cc1)....
8 3G4R - DCE C2 H4 Cl2 C(CCl)Cl
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LT1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LT1 1 1
2 CEE 0.607143 0.888889
3 9CL 0.464286 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: LT1; Similar ligands found: 424
No: Ligand Similarity coefficient
1 N4B 0.9881
2 PEA 0.9860
3 PRA 0.9855
4 HY1 0.9724
5 PEL 0.9723
6 BNF 0.9706
7 264 0.9640
8 271 0.9633
9 258 0.9629
10 B40 0.9628
11 PAC 0.9617
12 HCI 0.9601
13 268 0.9596
14 269 0.9572
15 3H2 0.9550
16 MNN 0.9548
17 49F 0.9532
18 MXN 0.9514
19 PBN 0.9501
20 1DJ 0.9498
21 QY9 0.9463
22 FK8 0.9461
23 PO6 0.9460
24 NYL 0.9458
25 PBA 0.9436
26 JZ7 0.9436
27 XIZ 0.9432
28 BPW 0.9428
29 URS 0.9424
30 J0Z 0.9420
31 LYS 0.9417
32 AEF 0.9414
33 RBJ 0.9412
34 CXP 0.9412
35 PHE 0.9407
36 FEH 0.9401
37 263 0.9385
38 K7M 0.9382
39 YPN 0.9376
40 BHO 0.9372
41 I1E 0.9361
42 MET 0.9353
43 NFA 0.9352
44 TCA 0.9340
45 HFA 0.9333
46 TZE 0.9328
47 M4T 0.9324
48 KMT 0.9324
49 CXF 0.9310
50 2LP 0.9310
51 I4B 0.9307
52 SMN 0.9303
53 4FA 0.9301
54 YRL 0.9301
55 HSM 0.9299
56 ISZ 0.9295
57 HIS 0.9295
58 DLY 0.9289
59 HC4 0.9288
60 SSB 0.9279
61 JZ4 0.9277
62 PHU 0.9273
63 F9P 0.9273
64 HPP 0.9267
65 GLU 0.9255
66 S0W 0.9254
67 AEG 0.9254
68 TPA 0.9252
69 ORN 0.9249
70 4HP 0.9244
71 PH3 0.9242
72 URO 0.9236
73 R9M 0.9235
74 SYC 0.9230
75 TYE 0.9228
76 LDP 0.9225
77 BSX 0.9218
78 N9J 0.9216
79 3QM 0.9214
80 AKG 0.9213
81 1LN 0.9212
82 FBM 0.9209
83 7C3 0.9207
84 S8V 0.9206
85 9RW 0.9206
86 HSO 0.9205
87 YZM 0.9205
88 LVD 0.9203
89 42J 0.9203
90 TYL 0.9203
91 AHC 0.9199
92 DPN 0.9199
93 F06 0.9194
94 PPT 0.9192
95 PRY 0.9187
96 BHH 0.9184
97 3HP 0.9183
98 P58 0.9182
99 51F 0.9182
100 B85 0.9178
101 GJZ 0.9170
102 GRO 0.9169
103 PPY 0.9166
104 PMF 0.9164
105 NIZ 0.9162
106 OHP 0.9157
107 RSO 0.9151
108 TZL 0.9149
109 ZBT 0.9149
110 RMN 0.9149
111 2EH 0.9145
112 NFM 0.9136
113 LSQ 0.9133
114 QBM 0.9133
115 TYR 0.9131
116 1M2 0.9130
117 HL4 0.9128
118 FP1 0.9126
119 FBJ 0.9121
120 HHI 0.9120
121 MUC 0.9119
122 PYJ 0.9118
123 DHR 0.9116
124 BNS 0.9115
125 ABN 0.9114
126 MED 0.9112
127 AG2 0.9112
128 SS2 0.9108
129 F90 0.9106
130 DHY 0.9106
131 6PC 0.9106
132 3GZ 0.9104
133 XIY 0.9104
134 SYN 0.9099
135 P80 0.9096
136 DGN 0.9095
137 HPS 0.9091
138 O45 0.9090
139 173 0.9090
140 P7Y 0.9088
141 GOJ 0.9088
142 N6C 0.9087
143 2HC 0.9086
144 Q9Z 0.9085
145 ONH 0.9081
146 GLN 0.9081
147 IZC 0.9078
148 M58 0.9078
149 S2P 0.9072
150 SLZ 0.9068
151 OGA 0.9067
152 NCA 0.9067
153 DE5 0.9066
154 ICB 0.9065
155 261 0.9065
156 R9S 0.9064
157 BAM 0.9063
158 OTR 0.9062
159 DTY 0.9062
160 HF2 0.9061
161 MES 0.9056
162 FAN 0.9055
163 QMP 0.9055
164 6FZ 0.9054
165 T9G 0.9051
166 CFI 0.9048
167 BEN 0.9045
168 SPA 0.9045
169 SHI 0.9044
170 SS1 0.9041
171 TSS 0.9033
172 A09 0.9030
173 P81 0.9030
174 B24 0.9029
175 3C4 0.9023
176 PBC 0.9019
177 APY 0.9018
178 ENO 0.9017
179 2BG 0.9015
180 M6W 0.9015
181 NLE 0.9013
182 TB8 0.9011
183 7N0 0.9010
184 YCP 0.9010
185 AS3 0.9006
186 B2J 0.9005
187 S2G 0.9003
188 2HG 0.9003
189 1L5 0.9002
190 RJY 0.9002
191 HHH 0.9000
192 DIR 0.8999
193 DGL 0.8989
194 XBT 0.8989
195 M6H 0.8989
196 LYN 0.8988
197 NTU 0.8985
198 ASC 0.8984
199 LYL 0.8983
200 069 0.8980
201 EDR 0.8974
202 DAV 0.8970
203 OOG 0.8969
204 LNR 0.8969
205 B09 0.8968
206 HDH 0.8968
207 1BN 0.8967
208 9X7 0.8966
209 GWM 0.8963
210 PZI 0.8962
211 DHI 0.8962
212 EV0 0.8956
213 PZA 0.8953
214 54D 0.8948
215 1DU 0.8944
216 8OZ 0.8943
217 3OM 0.8940
218 VKC 0.8939
219 NBE 0.8935
220 NCT 0.8931
221 QSC 0.8931
222 AC6 0.8930
223 JZ5 0.8924
224 HPN 0.8923
225 OHJ 0.8922
226 7WG 0.8920
227 J9T 0.8920
228 717 0.8918
229 TL6 0.8918
230 KOJ 0.8916
231 OCA 0.8916
232 3OL 0.8915
233 M74 0.8914
234 7MU 0.8914
235 MSE 0.8912
236 SHA 0.8912
237 J6W 0.8912
238 1MR 0.8911
239 DI6 0.8909
240 TYC 0.8906
241 XUL 0.8905
242 AHN 0.8904
243 2CO 0.8903
244 61M 0.8903
245 SHO 0.8902
246 ZZ2 0.8901
247 AMC 0.8901
248 HCS 0.8897
249 4JL 0.8896
250 45L 0.8895
251 F4E 0.8891
252 HJH 0.8889
253 282 0.8887
254 CFA 0.8885
255 5XA 0.8885
256 MHO 0.8882
257 2IT 0.8879
258 TIH 0.8879
259 ALE 0.8877
260 XYL 0.8877
261 S24 0.8876
262 MLT 0.8873
263 36M 0.8872
264 KTA 0.8871
265 BRH 0.8870
266 M3H 0.8865
267 FBA 0.8865
268 ARG 0.8864
269 3YP 0.8861
270 ACA 0.8861
271 AOT 0.8860
272 PG3 0.8857
273 4TB 0.8857
274 RNS 0.8856
275 XQI 0.8856
276 HBA 0.8855
277 CUW 0.8850
278 PFF 0.8849
279 AX3 0.8848
280 PIM 0.8848
281 GGL 0.8846
282 3LR 0.8845
283 J9N 0.8843
284 R2P 0.8842
285 HTX 0.8842
286 SHV 0.8838
287 MEQ 0.8837
288 6ZX 0.8837
289 DEE 0.8831
290 FPI 0.8829
291 HX4 0.8828
292 6NA 0.8827
293 QH3 0.8826
294 XM0 0.8826
295 HXY 0.8826
296 SR1 0.8826
297 1PS 0.8825
298 4VP 0.8824
299 ZGL 0.8822
300 4VY 0.8822
301 OK7 0.8821
302 BP9 0.8821
303 L99 0.8821
304 IXW 0.8818
305 505 0.8817
306 GZL 0.8816
307 ISA 0.8816
308 7BC 0.8810
309 KMH 0.8809
310 7VP 0.8803
311 SDD 0.8803
312 RNT 0.8803
313 MLZ 0.8801
314 11C 0.8797
315 C2B 0.8797
316 HIC 0.8797
317 K6V 0.8796
318 BCU 0.8795
319 6Q3 0.8793
320 UN1 0.8793
321 M5E 0.8790
322 2FY 0.8782
323 8WT 0.8782
324 GLO 0.8781
325 R8A 0.8777
326 RB5 0.8777
327 PKU 0.8777
328 LL2 0.8774
329 URP 0.8774
330 B3M 0.8771
331 K34 0.8770
332 OMD 0.8769
333 PNZ 0.8768
334 GLY ALA 0.8767
335 PG0 0.8766
336 56D 0.8766
337 4PN 0.8766
338 LNO 0.8766
339 HPT 0.8764
340 QUS 0.8762
341 33S 0.8760
342 1A7 0.8756
343 JZ1 0.8755
344 PHI 0.8754
345 B3U 0.8753
346 9ON 0.8753
347 4LW 0.8752
348 MZW 0.8752
349 9YT 0.8751
350 GLY GLY 0.8748
351 MHN 0.8746
352 92K 0.8745
353 0VT 0.8744
354 6XA 0.8742
355 4LV 0.8742
356 C2A 0.8735
357 KP6 0.8732
358 92G 0.8732
359 8U3 0.8730
360 OEG 0.8728
361 MR1 0.8726
362 1X4 0.8725
363 2BX 0.8725
364 DZA 0.8723
365 SD4 0.8721
366 23J 0.8718
367 TZM 0.8717
368 1N5 0.8713
369 MEV 0.8710
370 4BF 0.8710
371 EYV 0.8706
372 SOR 0.8705
373 JND 0.8705
374 GUA 0.8703
375 AEH 0.8702
376 1CO 0.8701
377 CSS 0.8701
378 EOL 0.8700
379 OKG 0.8696
380 NF3 0.8693
381 KDG 0.8688
382 SAF 0.8686
383 HYA 0.8686
384 TEO 0.8685
385 DYT 0.8685
386 3HG 0.8683
387 E4P 0.8681
388 AAN 0.8678
389 ONL 0.8675
390 HSX 0.8675
391 DHS 0.8671
392 2UB 0.8670
393 2FX 0.8669
394 SME 0.8667
395 R2B 0.8667
396 JZ3 0.8657
397 2AL 0.8657
398 SKJ 0.8657
399 TLM 0.8657
400 PIY 0.8654
401 H7Y 0.8651
402 69O 0.8650
403 AC0 0.8647
404 8ZE 0.8646
405 ILE 0.8639
406 3AL 0.8637
407 3BU 0.8637
408 RBL 0.8626
409 I2E 0.8621
410 A29 0.8618
411 286 0.8612
412 SOL 0.8596
413 MTL 0.8587
414 259 0.8580
415 CS2 0.8570
416 EXY 0.8568
417 9YL 0.8566
418 ROR 0.8560
419 NLP 0.8555
420 H8N 0.8550
421 GCO 0.8549
422 HNK 0.8536
423 Q07 0.8530
424 GGB 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G4Q; Ligand: MCH; 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: 3g4q.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3G4Q; Ligand: MCH; 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: 3g4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3G4Q; Ligand: MCH; 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: 3g4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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