Receptor
PDB id Resolution Class Description Source Keywords
4NP2 1.75 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF THE MURINE CD44 HYALURONAN BINDING DOMA WITH A SMALL MOLECULE MUS MUSCULUS LINK MODULE CELL SURFACE RECEPTOR HYALURONAN NON-GLYCOSYLCELL SURFACE CELL ADHESION-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED IDENTIFICATION OF AN INDUCIBLE BINDI ON CELL SURFACE RECEPTOR CD44 FOR THE DESIGN OF PROTEIN-CARBOHYDRATE INTERACTION INHIBITORS. J.MED.CHEM. V. 57 2714 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:205;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
2L1 A:201;
 Valid;
 none;
 Kd = 5.5 mM
227.305 C14 H17 N3 Cc1c(...
SO4 A:203;
A:204;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
MES A:202;
 Invalid;
 none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NP3 1.61 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF THE MURINE CD44 HYALURONAN BINDING DOMA WITH A SMALL MOLECULE MUS MUSCULUS LINK MODULE CELL SURFACE RECEPTOR HYALURONAN NON-GLYCOSYLCELL SURFACE CELL ADHESION-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED IDENTIFICATION OF AN INDUCIBLE BINDI ON CELL SURFACE RECEPTOR CD44 FOR THE DESIGN OF PROTEIN-CARBOHYDRATE INTERACTION INHIBITORS. J.MED.CHEM. V. 57 2714 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4NP3 Kd = 0.5 mM 2L2 C14 H18 N4 Cc1c([nH]c....
2 4MRE Kd = 6.4 mM 2C9 C7 H10 N2 Cc1cccc(c1....
3 4MRG Kd = 1.1 mM 24W C9 H12 N2 c1cc2c(c(c....
4 4MRF Kd = 11.2 mM 2CK C9 H11 N c1ccc2c(c1....
5 4NP2 Kd = 5.5 mM 2L1 C14 H17 N3 Cc1c([nH]c....
6 2JCQ - NAG BDP NAG BDP NAG BDP NAG n/a n/a
7 2JCR - NAG BDP NAG BDP NAG BDP NAG n/a n/a
8 4MRH Kd = 12.6 mM 2CQ C7 H9 Cl N2 Cc1cc(c(cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 4NP3 Kd = 0.5 mM 2L2 C14 H18 N4 Cc1c([nH]c....
2 4MRE Kd = 6.4 mM 2C9 C7 H10 N2 Cc1cccc(c1....
3 4MRG Kd = 1.1 mM 24W C9 H12 N2 c1cc2c(c(c....
4 4MRF Kd = 11.2 mM 2CK C9 H11 N c1ccc2c(c1....
5 4NP2 Kd = 5.5 mM 2L1 C14 H17 N3 Cc1c([nH]c....
6 2JCQ - NAG BDP NAG BDP NAG BDP NAG n/a n/a
7 2JCR - NAG BDP NAG BDP NAG BDP NAG n/a n/a
8 4MRH Kd = 12.6 mM 2CQ C7 H9 Cl N2 Cc1cc(c(cc....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 4NP3 Kd = 0.5 mM 2L2 C14 H18 N4 Cc1c([nH]c....
2 4MRE Kd = 6.4 mM 2C9 C7 H10 N2 Cc1cccc(c1....
3 4MRG Kd = 1.1 mM 24W C9 H12 N2 c1cc2c(c(c....
4 4MRF Kd = 11.2 mM 2CK C9 H11 N c1ccc2c(c1....
5 4NP2 Kd = 5.5 mM 2L1 C14 H17 N3 Cc1c([nH]c....
6 2JCQ - NAG BDP NAG BDP NAG BDP NAG n/a n/a
7 2JCR - NAG BDP NAG BDP NAG BDP NAG n/a n/a
8 4MRH Kd = 12.6 mM 2CQ C7 H9 Cl N2 Cc1cc(c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2L1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2L1 1 1
2 2L2 0.545455 0.893617
Similar Ligands (3D)
Ligand no: 1; Ligand: 2L1; Similar ligands found: 445
No: Ligand Similarity coefficient
1 WCU 0.9453
2 R7T 0.9408
3 BZM 0.9397
4 EYY 0.9361
5 CX5 0.9359
6 HA6 0.9349
7 F91 0.9336
8 PQM 0.9315
9 0OM 0.9279
10 7EH 0.9268
11 HLP 0.9260
12 536 0.9254
13 EXG 0.9239
14 7ZO 0.9237
15 B5A 0.9221
16 NAL 0.9210
17 CUH 0.9204
18 848 0.9199
19 9JT 0.9199
20 MQR 0.9199
21 BSU 0.9196
22 9JH 0.9195
23 TCT 0.9194
24 47X 0.9190
25 VJJ 0.9172
26 3G3 0.9166
27 H35 0.9154
28 0OK 0.9153
29 GJG 0.9150
30 EMU 0.9150
31 NPX 0.9144
32 E6Q 0.9139
33 0FR 0.9136
34 TRP 0.9131
35 CWP 0.9128
36 JF5 0.9126
37 JVD 0.9124
38 RSV 0.9112
39 LR2 0.9108
40 EYJ 0.9084
41 5VU 0.9081
42 397 0.9079
43 0OO 0.9079
44 5WK 0.9079
45 5ER 0.9076
46 C4E 0.9073
47 SCE 0.9067
48 D8Y 0.9066
49 4AU 0.9064
50 1AJ 0.9063
51 6DQ 0.9060
52 TEF 0.9058
53 JE7 0.9054
54 5S9 0.9051
55 I2E 0.9041
56 27M 0.9038
57 RVE 0.9035
58 XYP XYP 0.9035
59 QME 0.9033
60 CHQ 0.9032
61 3IP 0.9030
62 AP6 0.9029
63 4BX 0.9024
64 1A5 0.9021
65 DTR 0.9018
66 BVB 0.9017
67 72D 0.9013
68 IXG 0.9012
69 A18 0.9012
70 2P3 0.9011
71 OLU 0.9011
72 BXS 0.9009
73 TPM 0.9008
74 DBE 0.9008
75 6J5 0.9006
76 HPK 0.9004
77 CHJ 0.9002
78 0QA 0.9001
79 XYS XYS 0.8999
80 4Z1 0.8998
81 AX5 0.8997
82 EV2 0.8994
83 2JX 0.8990
84 MDR 0.8990
85 LVP 0.8989
86 1Q4 0.8988
87 RNK 0.8988
88 NPS 0.8984
89 EVO 0.8983
90 ZW2 0.8983
91 D9Z 0.8981
92 P2L 0.8979
93 LJ1 0.8979
94 6FR 0.8978
95 FCW 0.8971
96 C4F 0.8967
97 4Z9 0.8967
98 FY8 0.8966
99 MJW 0.8965
100 11X 0.8964
101 EES 0.8960
102 GEN 0.8959
103 531 0.8957
104 4CN 0.8956
105 D1Y 0.8955
106 EAT 0.8954
107 9ME 0.8953
108 KYN 0.8952
109 1YO 0.8950
110 B41 0.8950
111 2QU 0.8946
112 A7Q 0.8945
113 4EU 0.8944
114 LVB 0.8941
115 6H2 0.8941
116 0DF 0.8940
117 0ON 0.8936
118 0LA 0.8935
119 CBE 0.8935
120 5AD 0.8934
121 6P3 0.8934
122 N2Y 0.8934
123 5OR 0.8932
124 LJ5 0.8931
125 5NR 0.8929
126 5TO 0.8928
127 789 0.8927
128 STL 0.8923
129 7FZ 0.8923
130 5M2 0.8922
131 MQS 0.8921
132 RK4 0.8918
133 FYR 0.8915
134 SYE 0.8915
135 A4V 0.8913
136 613 0.8913
137 LZ4 0.8910
138 Q8G 0.8908
139 6C5 0.8908
140 EUH 0.8907
141 68B 0.8907
142 0UL 0.8906
143 A5Q 0.8901
144 47V 0.8900
145 X2M 0.8900
146 1OT 0.8899
147 96Z 0.8899
148 3D1 0.8898
149 5F1 0.8896
150 HBI 0.8896
151 7G0 0.8895
152 CT0 0.8892
153 ESJ 0.8889
154 D26 0.8888
155 MW5 0.8885
156 3IB 0.8884
157 JOT 0.8882
158 1OX 0.8881
159 7N8 0.8881
160 NFZ 0.8881
161 KPV 0.8881
162 4AF 0.8878
163 5R9 0.8878
164 ADN 0.8876
165 0OP 0.8876
166 0SY 0.8875
167 120 0.8873
168 S0D 0.8873
169 C0V 0.8872
170 PQS 0.8871
171 YIP 0.8871
172 DE7 0.8870
173 4VT 0.8869
174 E9S 0.8869
175 EQA 0.8868
176 PPN 0.8867
177 OJD 0.8865
178 109 0.8865
179 ITW 0.8864
180 ZEZ 0.8862
181 J4K 0.8861
182 7XX 0.8857
183 LR8 0.8845
184 BSA 0.8845
185 D25 0.8844
186 RE4 0.8843
187 BGK 0.8843
188 8EU 0.8839
189 AEY 0.8839
190 4YE 0.8837
191 STV 0.8836
192 1EB 0.8836
193 NQ7 0.8835
194 NK5 0.8834
195 OA4 0.8834
196 6BK 0.8833
197 V15 0.8833
198 W23 0.8829
199 9VQ 0.8829
200 FM2 0.8826
201 2J1 0.8826
202 7PJ 0.8825
203 5F4 0.8822
204 XYP XYS 0.8822
205 YIH 0.8821
206 LJ4 0.8819
207 GHQ 0.8816
208 5O5 0.8816
209 T1N 0.8816
210 FMC 0.8816
211 D4G 0.8812
212 6QT 0.8812
213 Z25 0.8812
214 J1K 0.8811
215 833 0.8802
216 GJB 0.8801
217 2GA 0.8801
218 FMB 0.8801
219 2OX 0.8798
220 GZV 0.8797
221 8OE 0.8797
222 NEU 0.8796
223 WLH 0.8795
224 IMH 0.8795
225 TBN 0.8794
226 H4B 0.8794
227 2PK 0.8794
228 5C1 0.8792
229 6FG 0.8791
230 0QV 0.8791
231 CIU 0.8791
232 DIH 0.8791
233 4Z0 0.8790
234 7WD 0.8789
235 WDW 0.8789
236 NAR 0.8787
237 BMZ 0.8786
238 P7V 0.8786
239 S7D 0.8786
240 7ZL 0.8782
241 U13 0.8782
242 69W 0.8782
243 KW7 0.8780
244 P4T 0.8780
245 NOS 0.8779
246 U55 0.8779
247 WV7 0.8779
248 P93 0.8778
249 6C9 0.8776
250 YE6 0.8776
251 IWH 0.8776
252 QTD 0.8774
253 XYP XDN 0.8774
254 S45 0.8773
255 1DA 0.8773
256 0XR 0.8773
257 XCG 0.8769
258 1A6 0.8768
259 6WR 0.8767
260 4AB 0.8765
261 LZ5 0.8763
262 XIF XYP 0.8763
263 14N 0.8762
264 3D8 0.8762
265 H2B 0.8762
266 ENG 0.8761
267 8D6 0.8761
268 JMG 0.8761
269 2M7 0.8760
270 PZX 0.8760
271 39R 0.8759
272 1CE 0.8759
273 5E5 0.8758
274 FT6 0.8757
275 S0A 0.8756
276 9F5 0.8754
277 TYP 0.8753
278 JA3 0.8752
279 PHQ ALA 0.8751
280 ZRK 0.8750
281 AOY 0.8748
282 GNG 0.8748
283 KHP 0.8748
284 0X2 0.8748
285 EQW 0.8747
286 F18 0.8745
287 PLP 0.8745
288 HPR 0.8745
289 PRH 0.8745
290 JGY 0.8742
291 5F7 0.8741
292 MPU 0.8741
293 92O 0.8741
294 4JV 0.8740
295 4L2 0.8740
296 RE2 0.8739
297 PW1 0.8738
298 JFZ 0.8737
299 C82 0.8734
300 22T 0.8734
301 CTE 0.8731
302 J84 0.8731
303 PNP 0.8728
304 8CC 0.8726
305 VC3 0.8723
306 PTB 0.8722
307 4GU 0.8722
308 XYP XIF 0.8720
309 EF2 0.8717
310 S8G 0.8716
311 CC5 0.8715
312 VIB 0.8715
313 856 0.8713
314 Q8D 0.8713
315 8V8 0.8711
316 RKY 0.8708
317 3AK 0.8708
318 S0B 0.8708
319 LTN 0.8707
320 AJ4 0.8705
321 XIL 0.8705
322 KWV 0.8705
323 4P9 0.8704
324 PV2 0.8703
325 G30 0.8701
326 G1L 0.8700
327 GXG 0.8699
328 7PS 0.8698
329 D64 0.8698
330 DHC 0.8698
331 ZIP 0.8698
332 BIO 0.8698
333 5O6 0.8696
334 ERZ 0.8696
335 BVS 0.8696
336 FNT 0.8696
337 GA2 0.8696
338 8Y7 0.8695
339 TKT 0.8690
340 TCW 0.8689
341 KP2 0.8687
342 5WN 0.8686
343 6T5 0.8686
344 BFL 0.8685
345 XDL XYP 0.8683
346 51P 0.8683
347 5TT 0.8682
348 PLR 0.8682
349 LVY 0.8681
350 51Y 0.8681
351 F63 0.8681
352 DZ1 0.8680
353 9FH 0.8680
354 5ID 0.8679
355 12R 0.8677
356 MTP 0.8673
357 CR4 0.8671
358 0J4 0.8671
359 14X 0.8670
360 XYA 0.8669
361 B2L 0.8667
362 8OB 0.8667
363 YF3 0.8666
364 M62 0.8665
365 3D3 0.8664
366 AUG 0.8663
367 6EL 0.8661
368 MGI 0.8660
369 JOB 0.8659
370 PHQ DAL 0.8655
371 L12 0.8654
372 3L1 0.8651
373 AUE 0.8651
374 9FN 0.8650
375 ZSP 0.8648
376 XDN XYP 0.8646
377 6XC 0.8645
378 NEO 0.8645
379 DBS 0.8645
380 OA1 0.8642
381 4P8 0.8642
382 2PV 0.8641
383 6C4 0.8640
384 38E 0.8640
385 4K2 0.8640
386 GW3 0.8639
387 4NR 0.8636
388 PFT 0.8635
389 092 0.8633
390 H75 0.8632
391 6MD 0.8631
392 3JC 0.8630
393 50Q 0.8629
394 DDC 0.8628
395 S8P 0.8627
396 4MP 0.8626
397 7L4 0.8624
398 TZM 0.8623
399 R9G 0.8622
400 GNW 0.8621
401 657 0.8621
402 F40 0.8618
403 J3B 0.8616
404 78U 0.8614
405 FTU 0.8613
406 H5E 0.8610
407 EKH 0.8609
408 1KN 0.8609
409 NY4 0.8609
410 G2V 0.8605
411 G14 0.8601
412 14Z 0.8601
413 1CM 0.8599
414 H0V 0.8599
415 EMF 0.8597
416 Y70 0.8597
417 HDI 0.8595
418 HHV 0.8593
419 MYT 0.8593
420 A51 0.8593
421 NIY 0.8590
422 5SJ 0.8590
423 JPB 0.8586
424 IQW 0.8585
425 0NJ 0.8584
426 QRP 0.8584
427 MD6 0.8582
428 0MB 0.8577
429 7R4 0.8576
430 52F 0.8573
431 F02 0.8571
432 A9B 0.8571
433 F4U 0.8569
434 JCQ 0.8569
435 A26 0.8566
436 J38 0.8563
437 K7H 0.8562
438 ZRL 0.8561
439 JO5 0.8559
440 26A 0.8554
441 0GA 0.8551
442 DCN 0.8544
443 NXB 0.8539
444 4FE 0.8538
445 4UM 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NP3; Ligand: 2L2; 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: 4np3.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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