Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:206;
A:205;
A:204;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
DMS A:202;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
2L2 A:201;
 Valid;
 none;
 Kd = 0.5 mM
242.32 C14 H18 N4 Cc1c(...
MES A:203;
 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: 2L2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2L2 1 1
2 2L1 0.545455 0.893617
Similar Ligands (3D)
Ligand no: 1; Ligand: 2L2; Similar ligands found: 335
No: Ligand Similarity coefficient
1 IXG 0.9341
2 WCU 0.9300
3 HA6 0.9257
4 1Q4 0.9239
5 B5A 0.9239
6 F91 0.9207
7 WG8 0.9206
8 AX5 0.9192
9 4VT 0.9190
10 EYY 0.9164
11 A4V 0.9150
12 NEU 0.9143
13 BC3 0.9143
14 7EH 0.9113
15 PMM 0.9110
16 EXG 0.9107
17 0OM 0.9103
18 5F7 0.9102
19 MDR 0.9099
20 CUH 0.9095
21 BZM 0.9090
22 DE7 0.9090
23 536 0.9079
24 ZW2 0.9069
25 LJ1 0.9067
26 RE4 0.9063
27 VJJ 0.9058
28 EMU 0.9055
29 0FR 0.9050
30 C4E 0.9047
31 EVO 0.9045
32 1YO 0.9044
33 7ZO 0.9044
34 NQE 0.9043
35 A18 0.9041
36 GA2 0.9038
37 0OK 0.9034
38 SCE 0.9022
39 S7D 0.9019
40 3G3 0.9011
41 Z25 0.9005
42 R7T 0.9002
43 NAL 0.9001
44 H35 0.8999
45 GNG 0.8997
46 5WK 0.8992
47 FY8 0.8988
48 V15 0.8975
49 2FD 0.8975
50 LVB 0.8974
51 5ER 0.8972
52 FYJ 0.8970
53 AJ4 0.8963
54 H4B 0.8963
55 0SY 0.8961
56 MPU 0.8960
57 4YE 0.8959
58 BSU 0.8955
59 51P 0.8954
60 DIH 0.8952
61 8Y7 0.8951
62 0OO 0.8948
63 X2M 0.8944
64 3D1 0.8942
65 RNK 0.8941
66 3IP 0.8940
67 8KW 0.8940
68 848 0.8939
69 TYP 0.8924
70 IMH 0.8921
71 5O5 0.8919
72 HBI 0.8919
73 HLP 0.8918
74 5F1 0.8918
75 B4L 0.8917
76 TCW 0.8916
77 GJG 0.8914
78 ITW 0.8912
79 D8Y 0.8912
80 JVD 0.8907
81 5AD 0.8906
82 NAR 0.8905
83 YIH 0.8903
84 ASE 0.8903
85 CHQ 0.8897
86 LR2 0.8893
87 9JH 0.8887
88 KLV 0.8884
89 I2E 0.8880
90 LI4 0.8878
91 ADN 0.8877
92 9DI 0.8876
93 6J5 0.8876
94 DZ1 0.8874
95 FMB 0.8870
96 92O 0.8870
97 3G1 0.8869
98 4P8 0.8867
99 9FN 0.8867
100 EYJ 0.8865
101 FNT 0.8864
102 P2L 0.8863
103 0QA 0.8862
104 E6Q 0.8862
105 GMP 0.8860
106 3JC 0.8859
107 FMC 0.8858
108 QME 0.8858
109 CHJ 0.8855
110 7PJ 0.8854
111 5R9 0.8849
112 RAB 0.8847
113 WA2 0.8845
114 4L2 0.8845
115 4JV 0.8845
116 96Z 0.8844
117 C4F 0.8844
118 NOS 0.8843
119 FNA 0.8843
120 NPX 0.8842
121 4UO 0.8842
122 YIP 0.8842
123 GZV 0.8841
124 TBN 0.8840
125 12R 0.8839
126 4CN 0.8839
127 CDY 0.8838
128 A5Q 0.8835
129 UN4 0.8833
130 RVE 0.8830
131 TQT 0.8830
132 3IB 0.8827
133 531 0.8826
134 3D8 0.8826
135 GW3 0.8824
136 0QV 0.8824
137 5M2 0.8823
138 OAG 0.8823
139 ZEZ 0.8821
140 NEO 0.8821
141 ZEA 0.8819
142 ZRK 0.8818
143 0OP 0.8816
144 Q5M 0.8814
145 1CE 0.8813
146 WLH 0.8810
147 KTM 0.8809
148 LJ5 0.8808
149 CMG 0.8805
150 M77 0.8805
151 SYE 0.8804
152 3WK 0.8804
153 0LA 0.8804
154 GJB 0.8797
155 22T 0.8795
156 MQS 0.8795
157 5WS 0.8789
158 NQK 0.8788
159 68B 0.8784
160 0J4 0.8782
161 SJK 0.8782
162 XYP XYP 0.8780
163 1A6 0.8778
164 FCW 0.8777
165 3L1 0.8774
166 GXG 0.8774
167 G30 0.8774
168 QEI 0.8773
169 RK4 0.8772
170 AEY 0.8771
171 IM5 0.8770
172 PE2 0.8768
173 FM2 0.8766
174 0J2 0.8765
175 2QU 0.8764
176 0HY 0.8764
177 MW5 0.8762
178 11X 0.8761
179 DYZ 0.8760
180 AJ6 0.8759
181 109 0.8758
182 LU2 0.8758
183 3AK 0.8755
184 NXB 0.8752
185 JA3 0.8751
186 1DA 0.8749
187 D9Z 0.8748
188 CTE 0.8748
189 HPR 0.8748
190 PRH 0.8748
191 AC2 0.8747
192 6DQ 0.8746
193 MBY 0.8746
194 LJ4 0.8745
195 9ME 0.8745
196 TPM 0.8744
197 S0D 0.8743
198 2JX 0.8743
199 EF2 0.8741
200 QRP 0.8740
201 HO6 0.8738
202 EQA 0.8733
203 47X 0.8733
204 FTU 0.8733
205 4YF 0.8733
206 AVX 0.8731
207 4AU 0.8730
208 AOY 0.8729
209 KYN 0.8729
210 CX5 0.8727
211 G6P 0.8724
212 HPK 0.8723
213 2P3 0.8721
214 LVY 0.8720
215 XYS XYS 0.8720
216 4Z9 0.8719
217 NPS 0.8718
218 XYP XYS 0.8717
219 RKY 0.8717
220 1A5 0.8717
221 XYP XDN 0.8716
222 L12 0.8715
223 EKH 0.8713
224 JTE 0.8712
225 EUH 0.8712
226 5ID 0.8711
227 XIF XYP 0.8709
228 XYP XIF 0.8708
229 8DA 0.8703
230 MTP 0.8702
231 B2L 0.8702
232 CC5 0.8698
233 RE2 0.8698
234 MGI 0.8696
235 0ON 0.8696
236 BIO 0.8695
237 4Z0 0.8686
238 OLU 0.8686
239 6FR 0.8685
240 CT0 0.8684
241 L3L 0.8681
242 S45 0.8681
243 NOJ BGC 0.8679
244 KTV 0.8678
245 ZIP 0.8675
246 Y70 0.8674
247 26A 0.8673
248 7ZL 0.8673
249 0RU 0.8673
250 5C1 0.8671
251 5OU 0.8669
252 WV7 0.8669
253 JF5 0.8668
254 TOP 0.8668
255 7G0 0.8665
256 H2B 0.8664
257 XDL XYP 0.8661
258 XIL 0.8659
259 5WN 0.8659
260 NIY 0.8658
261 LJ2 0.8656
262 HFS 0.8653
263 XYA 0.8651
264 ZRL 0.8651
265 7AP 0.8650
266 JMQ 0.8650
267 PLP 0.8647
268 DBM 0.8645
269 7XX 0.8643
270 94M 0.8643
271 NQ7 0.8643
272 H75 0.8640
273 CBE 0.8639
274 MUX 0.8636
275 NK5 0.8636
276 QS4 0.8633
277 IEE 0.8630
278 C1E 0.8629
279 4BX 0.8629
280 N2Y 0.8629
281 3WO 0.8627
282 3WN 0.8627
283 W23 0.8627
284 GHQ 0.8627
285 OJD 0.8626
286 MQR 0.8624
287 BG6 0.8621
288 QC1 0.8613
289 HHV 0.8612
290 5FD 0.8612
291 ESJ 0.8612
292 DBS 0.8610
293 4AB 0.8610
294 MQU 0.8608
295 AGV 0.8603
296 STL 0.8603
297 DHC 0.8601
298 TQ3 0.8600
299 5VU 0.8596
300 JPB 0.8593
301 5TO 0.8591
302 51Y 0.8589
303 83D 0.8587
304 TKT 0.8587
305 KUP 0.8586
306 78P 0.8584
307 IW2 0.8583
308 EAT 0.8581
309 ONZ 0.8579
310 YE6 0.8579
311 BHM 0.8579
312 092 0.8578
313 S98 0.8578
314 41L 0.8577
315 PW1 0.8576
316 IW1 0.8574
317 C5Q 0.8574
318 LVP 0.8573
319 XDN XYP 0.8570
320 YE7 0.8570
321 IW4 0.8567
322 DFL 0.8565
323 AP6 0.8563
324 6BK 0.8557
325 ML1 0.8554
326 LOT 0.8550
327 S0I 0.8548
328 2OX 0.8548
329 3AD 0.8546
330 52F 0.8537
331 S7V 0.8528
332 FT6 0.8527
333 68C 0.8521
334 C09 0.8521
335 9PL 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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