Receptor
PDB id Resolution Class Description Source Keywords
1o4n 1.6 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH OXALIC ACID. HOMO SAPIENS SH2 DOMAIN FRAGMENT APPROACH SIGNALING PROTEIN
Ref.: REQUIREMENTS FOR SPECIFIC BINDING OF LOW AFFINITY INHIBITOR FRAGMENTS TO THE SH2 DOMAIN OF (PP60)SRC ARE IDENTICAL TO THOSE FOR HIGH AFFINITY BINDING OF FULL LENGTH INHIBITORS. J.MED.CHEM. V. 46 5184 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OXD A:109;
 Valid;
 none;
 ic50 > 40 mM
90.035 C2 H2 O4 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O44 1.7 Å EC: 2.7.1.112 CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU85052 HOMO SAPIENS SH2 DOMAIN FRAGMENT APPROACH SIGNALING PROTEIN
Ref.: REQUIREMENTS FOR SPECIFIC BINDING OF LOW AFFINITY INHIBITOR FRAGMENTS TO THE SH2 DOMAIN OF (PP60)SRC ARE IDENTICAL TO THOSE FOR HIGH AFFINITY BINDING OF FULL LENGTH INHIBITORS. J.MED.CHEM. V. 46 5184 2003
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
2 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
3 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
4 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
5 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
6 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
7 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
8 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
9 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
10 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
11 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
12 1SHA - PTR VAL PRO MET LEU n/a n/a
13 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
14 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
15 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
16 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
17 1A1A - ACE PTH GLU DIP n/a n/a
18 1SHB - PTR LEU ARG VAL ALA n/a n/a
19 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
20 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
21 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
22 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
23 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
24 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
25 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
26 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
27 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
28 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
29 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
30 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
31 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
32 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
33 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
34 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
35 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
36 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
2 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
3 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
4 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
5 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
6 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
7 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
8 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
9 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
10 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
11 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
12 1SHA - PTR VAL PRO MET LEU n/a n/a
13 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
14 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
15 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
16 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
17 1A1A - ACE PTH GLU DIP n/a n/a
18 1SHB - PTR LEU ARG VAL ALA n/a n/a
19 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
20 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
21 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
22 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
23 1O4J ic50 = 4.4 mM IS2 C9 H12 N O4 P CCc1ccc(cc....
24 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
25 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
26 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
27 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
28 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
29 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
30 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
31 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
32 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
33 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
34 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
35 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
36 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
37 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
38 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
39 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
40 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
2 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
3 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
4 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
5 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
6 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
7 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
8 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
9 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
10 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
11 1JYQ Kd = 2 nM MAZ PTR PTM ASN n/a n/a
12 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
13 1BHF Kd = 42 uM ACE 1PA GLU GLU ILE n/a n/a
14 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OXD; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OXD 1 1
2 MAK 0.6 0.647059
3 PYR 0.545455 0.642857
4 GLV 0.416667 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: OXD; Similar ligands found: 386
No: Ligand Similarity coefficient
1 OXL 1.0000
2 HBR 1.0000
3 ALQ 1.0000
4 HBS 1.0000
5 NAK 1.0000
6 DAL 1.0000
7 NIS 1.0000
8 2OP 1.0000
9 ALA 1.0000
10 LAC 1.0000
11 HGY 1.0000
12 PYM 1.0000
13 OXM 1.0000
14 5Y9 0.9999
15 BUO 0.9996
16 MB3 0.9829
17 C5J 0.9819
18 1AC 0.9803
19 DXX 0.9794
20 BU4 0.9781
21 TF4 0.9780
22 3ZS 0.9753
23 0PY 0.9752
24 FAH 0.9748
25 P1R 0.9739
26 GLY 0.9705
27 BNZ 0.9693
28 DMG 0.9681
29 3PY 0.9679
30 03W 0.9678
31 6SP 0.9675
32 DGY 0.9672
33 2KT 0.9663
34 GBL 0.9662
35 CYS 0.9661
36 SER 0.9655
37 THR 0.9650
38 MLI 0.9641
39 HUI 0.9639
40 J3K 0.9637
41 DSN 0.9635
42 DE2 0.9635
43 GOA 0.9632
44 KSW 0.9631
45 HIU 0.9626
46 PPI 0.9626
47 KG7 0.9625
48 BAL 0.9615
49 NIE 0.9614
50 3OH 0.9614
51 HSL 0.9609
52 4AX 0.9608
53 7EX 0.9601
54 1CB 0.9600
55 ALF 0.9599
56 AOA 0.9588
57 BMD 0.9586
58 SMB 0.9577
59 BUQ 0.9577
60 BAQ 0.9575
61 HAE 0.9575
62 SAR 0.9572
63 MMZ 0.9564
64 3TR 0.9560
65 2A1 0.9557
66 B20 0.9550
67 AKR 0.9548
68 HOW 0.9542
69 BUA 0.9540
70 2A3 0.9540
71 F3V 0.9537
72 MZY 0.9530
73 PHZ 0.9529
74 F50 0.9529
75 3MT 0.9528
76 2AI 0.9527
77 DMI 0.9526
78 MLA 0.9526
79 NHY 0.9516
80 MR3 0.9512
81 AGU 0.9508
82 2MZ 0.9503
83 2RA 0.9502
84 PZO 0.9499
85 AMT 0.9498
86 1MZ 0.9497
87 HVB 0.9496
88 GOL 0.9496
89 IMD 0.9494
90 4MZ 0.9489
91 ABA 0.9487
92 HUH 0.9485
93 A3B 0.9482
94 MGX 0.9481
95 MLM 0.9478
96 C2N 0.9471
97 5MP 0.9463
98 39J 0.9461
99 MZ0 0.9456
100 R3W 0.9449
101 DCY 0.9443
102 HVK 0.9442
103 2AP 0.9441
104 IPH 0.9440
105 ATQ 0.9434
106 61G 0.9429
107 PPF 0.9428
108 MBN 0.9426
109 XAP 0.9424
110 TAY 0.9423
111 A2Q 0.9422
112 5KX 0.9417
113 DTI 0.9415
114 NMU 0.9413
115 3AP 0.9399
116 P2D 0.9396
117 L60 0.9395
118 LGA 0.9394
119 DBB 0.9391
120 3CL 0.9385
121 TSZ 0.9381
122 HRZ 0.9377
123 3ZQ 0.9374
124 9A4 0.9371
125 JZ6 0.9361
126 9PO 0.9354
127 3GR 0.9348
128 3BB 0.9348
129 CYH 0.9346
130 CXL 0.9346
131 V1L 0.9340
132 EGD 0.9338
133 4AP 0.9332
134 HAI 0.9331
135 WOT 0.9327
136 HLT 0.9327
137 AAE 0.9320
138 DTL 0.9316
139 SLP 0.9315
140 93B 0.9313
141 40O 0.9310
142 TRI 0.9310
143 24T 0.9308
144 ATO 0.9304
145 2IM 0.9302
146 HYN 0.9299
147 L89 0.9289
148 23W 0.9288
149 E60 0.9278
150 93Q 0.9266
151 8LG 0.9266
152 2HA 0.9264
153 FP2 0.9262
154 CAQ 0.9254
155 8CL 0.9254
156 BXA 0.9253
157 BYZ 0.9246
158 92Z 0.9243
159 JZ0 0.9240
160 PXO 0.9235
161 IVA 0.9234
162 GXV 0.9234
163 NVI 0.9230
164 2AF 0.9228
165 MEU 0.9225
166 76X 0.9224
167 CHT 0.9224
168 HV2 0.9223
169 GXE 0.9221
170 MTG 0.9216
171 ES3 0.9216
172 CEJ 0.9215
173 BUB 0.9213
174 1AN 0.9209
175 3HR 0.9208
176 4DX 0.9205
177 BRP 0.9197
178 938 0.9197
179 4XX 0.9196
180 PYZ 0.9187
181 TFB 0.9187
182 BEW 0.9182
183 ETF 0.9179
184 XIX 0.9177
185 LER 0.9176
186 TTO 0.9169
187 PRO 0.9169
188 1BP 0.9168
189 OXE 0.9167
190 CP2 0.9167
191 J1Z 0.9152
192 FJO 0.9151
193 H3M 0.9150
194 MRY 0.9147
195 192 0.9144
196 285 0.9144
197 HHN 0.9134
198 FOA 0.9133
199 FW5 0.9131
200 PYC 0.9130
201 3HL 0.9126
202 HTS 0.9110
203 2CH 0.9109
204 25T 0.9105
205 URA 0.9092
206 PIH 0.9069
207 HPY 0.9065
208 6X8 0.9064
209 BVC 0.9062
210 DUC 0.9061
211 MSF 0.9061
212 PRS 0.9060
213 TFS 0.9060
214 YAN 0.9053
215 FMS 0.9051
216 8X3 0.9050
217 2HE 0.9048
218 HGW 0.9047
219 TCV 0.9045
220 MMU 0.9045
221 ITU 0.9044
222 26D 0.9040
223 IQ0 0.9038
224 CRS 0.9035
225 TP5 0.9031
226 CYT 0.9030
227 280 0.9029
228 KIV 0.9026
229 2PC 0.9018
230 TMZ 0.9016
231 XPO 0.9015
232 BAE 0.9014
233 AKB 0.9014
234 BVG 0.9013
235 TAU 0.9011
236 RCO 0.9011
237 DCD 0.9004
238 RP7 0.9003
239 HSW 0.9002
240 DPR 0.8989
241 3CH 0.8989
242 LG3 0.8988
243 TZC 0.8988
244 FCN 0.8987
245 D2P 0.8986
246 ODV 0.8985
247 265 0.8983
248 PUT 0.8982
249 ALO 0.8979
250 DTU 0.8978
251 ABU 0.8974
252 PAE 0.8973
253 JBN 0.8971
254 LG5 0.8970
255 284 0.8967
256 1SP 0.8964
257 273 0.8962
258 VAL 0.8957
259 BVF 0.8954
260 8GF 0.8953
261 PRI 0.8950
262 EDO 0.8949
263 POA 0.8946
264 TMT 0.8944
265 JAB 0.8944
266 BXO 0.8943
267 CRD 0.8941
268 ISU 0.8937
269 2EZ 0.8936
270 ICN 0.8921
271 DTT 0.8914
272 VSO 0.8913
273 HVQ 0.8910
274 IDH 0.8906
275 SGL 0.8903
276 1DH 0.8901
277 P7I 0.8900
278 CP 0.8895
279 CIG 0.8894
280 T2C 0.8885
281 RSF 0.8879
282 1DU 0.8874
283 1XX 0.8860
284 HGQ 0.8854
285 B3R 0.8853
286 M3T 0.8844
287 C21 0.8843
288 9X7 0.8837
289 25R 0.8837
290 SMV 0.8833
291 HEW 0.8833
292 4JU 0.8830
293 PCR 0.8820
294 278 0.8818
295 ECE 0.8815
296 HQE 0.8810
297 4H2 0.8808
298 4JN 0.8807
299 HCS 0.8802
300 NCM 0.8799
301 HHQ 0.8796
302 LG4 0.8793
303 9YL 0.8792
304 ETM 0.8789
305 2MH 0.8789
306 DA1 0.8785
307 MPD 0.8784
308 YHO 0.8784
309 BML 0.8782
310 MTD 0.8778
311 4CH 0.8773
312 PLQ 0.8772
313 IOL 0.8771
314 APY 0.8769
315 SSN 0.8765
316 SYN 0.8764
317 BRJ 0.8761
318 4HS 0.8760
319 URF 0.8757
320 TAN 0.8756
321 ETX 0.8755
322 ICC 0.8754
323 13D 0.8751
324 FPN 0.8750
325 CNH 0.8750
326 PXY 0.8749
327 TDR 0.8737
328 1MC 0.8736
329 JZ5 0.8734
330 OSM 0.8728
331 4HO 0.8726
332 DAB 0.8717
333 282 0.8713
334 WBU 0.8710
335 27Y 0.8704
336 SAT 0.8694
337 MCT 0.8690
338 TB0 0.8690
339 9A7 0.8688
340 3MC 0.8688
341 MWJ 0.8682
342 275 0.8679
343 1PT 0.8679
344 XYD 0.8674
345 4CL 0.8673
346 NEQ 0.8672
347 JZ2 0.8665
348 BZI 0.8664
349 4ZE 0.8663
350 S0H 0.8661
351 GVH 0.8660
352 4JJ 0.8659
353 BR9 0.8659
354 MWM 0.8658
355 BZF 0.8655
356 0R1 0.8652
357 MPI 0.8652
358 0CT 0.8651
359 TB6 0.8651
360 ACT 0.8651
361 4JP 0.8650
362 HSE 0.8645
363 FPY 0.8645
364 DSS 0.8644
365 IND 0.8642
366 DEN 0.8639
367 LZ1 0.8632
368 HY3 0.8628
369 5UC 0.8623
370 XBZ 0.8619
371 PY7 0.8615
372 HBX 0.8610
373 ABN 0.8606
374 TH0 0.8599
375 FLM 0.8591
376 NBN 0.8591
377 NBE 0.8587
378 1MR 0.8555
379 IUR 0.8551
380 JZ3 0.8550
381 FFP 0.8550
382 PYJ 0.8545
383 PYG 0.8543
384 AXO 0.8542
385 ASP 0.8533
386 TAR 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O44; Ligand: 852; 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: 1o44.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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