Receptor
PDB id Resolution Class Description Source Keywords
3WD4 2 Å EC: 3.2.1.14 SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH AZIDE INHIBIT QUINOLINE COMPOUND SERRATIA MARCESCENS TIM BARREL HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: OBSERVATION OF THE CONTROLLED ASSEMBLY OF PRECLICK COMPONENTS IN THE IN SITU CLICK CHEMISTRY GENERATIO CHITINASE INHIBITOR PROC.NATL.ACAD.SCI.USA V. 110 15892 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A1L A:511;
 Valid;
 none;
 ic50 = 0.58 uM
493.561 C24 H31 N9 O3 [H]/N...
SO4 A:510;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
GOL A:501;
A:508;
A:503;
A:506;
A:502;
A:505;
A:507;
A:509;
A:504;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
QUB A:512;
 Valid;
 none;
 submit data
212.247 C13 H12 N2 O C=CCO...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WD1 2.3 Å EC: 3.2.1.14 SERRATIA MARCESCENS CHITINASE B COMPLEXED WITH SYN-TRIAZOLE SERRATIA MARCESCENS TIM BARREL HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: OBSERVATION OF THE CONTROLLED ASSEMBLY OF PRECLICK COMPONENTS IN THE IN SITU CLICK CHEMISTRY GENERATIO CHITINASE INHIBITOR PROC.NATL.ACAD.SCI.USA V. 110 15892 2013
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 6JKF Kd = 0.19 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
3 1UR9 Ki = 1.7 uM GDL PHJ NAG n/a n/a
4 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
5 6JK9 Ki = 0.41 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
6 1H0G - 0AR DPR HSE HIS UN1 n/a n/a
7 1E6N - NAG NAG NAG NAG NAG n/a n/a
8 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
9 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
10 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
11 1E6Z - NAG NAG n/a n/a
12 7C34 Ki = 11.79 uM BER C20 H18 N O4 COc1ccc2cc....
13 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
14 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
15 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
16 1H0I - VR0 MEA IAS IAS DAL n/a n/a
17 1E6R - NAA AMI NAA n/a n/a
18 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
19 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
20 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
21 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
22 1UR8 Ki = 45 uM GDL NAG n/a n/a
23 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
24 1OGG Ki = 6.4 uM NAA AMI NAA n/a n/a
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 6JKF Kd = 0.19 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
3 1UR9 Ki = 1.7 uM GDL PHJ NAG n/a n/a
4 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
5 6JK9 Ki = 0.41 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
6 1H0G - 0AR DPR HSE HIS UN1 n/a n/a
7 1E6N - NAG NAG NAG NAG NAG n/a n/a
8 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
9 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
10 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
11 1E6Z - NAG NAG n/a n/a
12 7C34 Ki = 11.79 uM BER C20 H18 N O4 COc1ccc2cc....
13 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
14 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
15 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
16 1H0I - VR0 MEA IAS IAS DAL n/a n/a
17 1E6R - NAA AMI NAA n/a n/a
18 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
19 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
20 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
21 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
22 1UR8 Ki = 45 uM GDL NAG n/a n/a
23 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
24 1OGG Ki = 6.4 uM NAA AMI NAA n/a n/a
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3WD4 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
2 6JKF Kd = 0.19 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
3 1UR9 Ki = 1.7 uM GDL PHJ NAG n/a n/a
4 1W1Y ic50 = 2.4 mM TYP C14 H16 N2 O3 c1cc(ccc1C....
5 6JK9 Ki = 0.41 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
6 1H0G - 0AR DPR HSE HIS UN1 n/a n/a
7 1E6N - NAG NAG NAG NAG NAG n/a n/a
8 4Z2H ic50 = 8.3 uM M6A C33 H57 N5 O10 [H]/N=C(NC....
9 4Z2K - M6E C38 H67 N5 O10 [H]/N=C(/N....
10 3WD2 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
11 1E6Z - NAG NAG n/a n/a
12 7C34 Ki = 11.79 uM BER C20 H18 N O4 COc1ccc2cc....
13 1W1V ic50 = 6.3 mM ALJ C11 H19 N5 O2 C1C[C@H]2C....
14 3WD1 ic50 = 0.022 uM ST7 C37 H41 N11 O4 [H]/N=C(/N....
15 3WD3 ic50 = 0.58 uM A1L C24 H31 N9 O3 [H]/N=C(NC....
16 1H0I - VR0 MEA IAS IAS DAL n/a n/a
17 1E6R - NAA AMI NAA n/a n/a
18 4Z2I ic50 = 0.036 uM M6B C34 H59 N5 O10 [H]/N=C(NC....
19 1O6I Ki = 0.65 mM 0HZ C11 H20 N5 O2 NULL
20 1W1P ic50 = 5 mM GIO C7 H10 N2 O2 C1C[C@H]2C....
21 1W1T ic50 = 1.1 mM CHQ C11 H14 N4 O2 c1c([nH]cn....
22 1UR8 Ki = 45 uM GDL NAG n/a n/a
23 4Z2L - M6F C31 H55 N5 O10 [H]/N=C(NC....
24 1OGG Ki = 6.4 uM NAA AMI NAA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A1L; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 A1L 1 1
2 WRG 0.494949 0.753846
3 ST7 0.470149 0.74359
Ligand no: 2; Ligand: QUB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QUB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: A1L; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: QUB; Similar ligands found: 327
No: Ligand Similarity coefficient
1 LLG 0.9611
2 2KU 0.9578
3 Q5M 0.9506
4 C4E 0.9437
5 IOP 0.9398
6 ZEA 0.9391
7 3D8 0.9389
8 8BD 0.9382
9 ZIP 0.9377
10 JY2 0.9367
11 R4E 0.9347
12 MBP 0.9333
13 3IB 0.9332
14 YE7 0.9332
15 H35 0.9313
16 C09 0.9293
17 JYE 0.9290
18 AC2 0.9279
19 CX4 0.9271
20 FNA 0.9269
21 5WN 0.9267
22 HWH 0.9265
23 JXT 0.9252
24 OSB 0.9239
25 9E3 0.9236
26 JXQ 0.9235
27 CMG 0.9235
28 D80 0.9234
29 4GU 0.9230
30 ASE 0.9226
31 XFE 0.9222
32 ELH 0.9219
33 WA2 0.9219
34 D87 0.9218
35 4ZF 0.9215
36 LR2 0.9207
37 28S 0.9206
38 4Z9 0.9205
39 12R 0.9203
40 XG1 0.9198
41 5ER 0.9195
42 C9E 0.9190
43 ML1 0.9182
44 55D 0.9180
45 6XC 0.9178
46 EYM 0.9174
47 9F8 0.9173
48 ZEZ 0.9172
49 9BF 0.9172
50 FER 0.9172
51 6DQ 0.9170
52 3AK 0.9169
53 HA6 0.9168
54 EMU 0.9160
55 3IL 0.9148
56 2GQ 0.9143
57 AEY 0.9137
58 PMP 0.9135
59 96Z 0.9131
60 XJ2 0.9123
61 TRP 0.9122
62 1Q4 0.9122
63 UAY 0.9121
64 IPL 0.9116
65 NKI 0.9110
66 SNP 0.9109
67 MN QAY 0.9107
68 5WM 0.9105
69 GZV 0.9098
70 LI7 0.9094
71 S0I 0.9086
72 B5A 0.9085
73 G6P 0.9082
74 67Y 0.9080
75 L07 0.9074
76 78P 0.9074
77 JTF 0.9073
78 NAL 0.9061
79 UN4 0.9057
80 BDI 0.9056
81 108 0.9054
82 RVE 0.9053
83 EVO 0.9051
84 F0C 0.9050
85 5HG 0.9048
86 G30 0.9048
87 BC3 0.9044
88 NIY 0.9039
89 3WO 0.9035
90 3WN 0.9035
91 IM4 0.9031
92 3WK 0.9030
93 EXG 0.9022
94 A4G 0.9017
95 1QP 0.9016
96 RKY 0.9015
97 ZME 0.9014
98 VJJ 0.9012
99 0QV 0.9009
100 S8D 0.9009
101 RK4 0.9002
102 NIP 0.8997
103 4WF 0.8994
104 RGG 0.8988
105 I2E 0.8986
106 0H5 0.8981
107 0RY 0.8974
108 52F 0.8970
109 F5C 0.8970
110 TQ3 0.8970
111 LI4 0.8967
112 B23 0.8965
113 64F 0.8960
114 PNX 0.8960
115 BG6 0.8952
116 X2M 0.8952
117 00G 0.8948
118 NFZ 0.8948
119 JWW 0.8943
120 FIP 0.8939
121 M02 0.8931
122 ZYV 0.8930
123 L21 0.8928
124 BK9 0.8927
125 C0W 0.8925
126 PLP 0.8922
127 JZR 0.8922
128 HPT 0.8920
129 KLV 0.8919
130 5V7 0.8919
131 HVE 0.8915
132 D8Q 0.8915
133 B4L 0.8914
134 3D3 0.8913
135 E9S 0.8910
136 M01 0.8909
137 QTS 0.8904
138 5E4 0.8902
139 5WS 0.8900
140 YE6 0.8895
141 A4V 0.8893
142 DTR 0.8892
143 JHY 0.8890
144 PXP 0.8888
145 AUY 0.8886
146 AJD 0.8885
147 39Z 0.8883
148 2UD 0.8883
149 AYS 0.8880
150 X04 0.8878
151 JXK 0.8875
152 STV 0.8873
153 536 0.8873
154 IKY 0.8872
155 SCE 0.8870
156 SJK 0.8870
157 II4 0.8870
158 6Q3 0.8869
159 H7S 0.8869
160 DE7 0.8868
161 M1D 0.8868
162 KYN 0.8868
163 LTN 0.8868
164 D8I 0.8867
165 HAN 0.8864
166 GA2 0.8864
167 AX8 0.8862
168 TXW 0.8862
169 8RK 0.8862
170 M6D 0.8858
171 5AV 0.8857
172 QIF 0.8853
173 M6P 0.8851
174 AOY 0.8850
175 PW1 0.8850
176 PE2 0.8849
177 NWD 0.8848
178 PLR 0.8847
179 1BW 0.8844
180 5PK 0.8841
181 P83 0.8841
182 PJK 0.8838
183 6HP 0.8837
184 BIE 0.8836
185 7PJ 0.8832
186 NHT 0.8831
187 BTQ 0.8830
188 6U5 0.8823
189 N7I 0.8822
190 78U 0.8818
191 MUX 0.8817
192 AMR 0.8816
193 ZYW 0.8816
194 BB4 0.8815
195 FUZ 0.8815
196 BTI 0.8810
197 4R1 0.8809
198 NPL 0.8809
199 WG8 0.8808
200 8M5 0.8807
201 NW1 0.8806
202 22T 0.8802
203 BIO 0.8800
204 FYJ 0.8799
205 0FR 0.8797
206 4MX 0.8792
207 3D1 0.8792
208 3B4 0.8788
209 GI4 0.8785
210 NPA 0.8785
211 AKD 0.8783
212 4VT 0.8783
213 RCV 0.8778
214 NEO 0.8776
215 CR1 0.8775
216 BXS 0.8775
217 BTN 0.8767
218 2JX 0.8766
219 9X3 0.8765
220 RE4 0.8765
221 KTM 0.8763
222 H4B 0.8762
223 3LJ 0.8761
224 4Z1 0.8760
225 6PB 0.8759
226 7M2 0.8758
227 PMM 0.8754
228 S8P 0.8752
229 34L 0.8752
230 ET0 0.8752
231 DBT 0.8750
232 HHV 0.8750
233 FC3 0.8748
234 GXD 0.8748
235 EQA 0.8746
236 X2L 0.8742
237 SRO 0.8741
238 WL3 0.8739
239 CMU 0.8739
240 MW5 0.8738
241 QC1 0.8735
242 NQ7 0.8733
243 UQ1 0.8732
244 2NJ 0.8732
245 QMS 0.8727
246 14W 0.8727
247 LQG 0.8723
248 GLP 0.8720
249 P0P 0.8713
250 GO8 0.8711
251 FWD 0.8711
252 BGP 0.8708
253 3SU 0.8707
254 7MX 0.8704
255 TQ4 0.8703
256 7Z9 0.8701
257 GI2 0.8700
258 TMG 0.8700
259 ENG 0.8696
260 BHG 0.8693
261 QUG 0.8693
262 IMI 0.8692
263 1AJ 0.8692
264 GI1 0.8691
265 IJ4 0.8690
266 MFZ 0.8685
267 8GK 0.8684
268 Q9P 0.8683
269 KTV 0.8682
270 GNG 0.8678
271 TSS 0.8678
272 5SJ 0.8676
273 ND5 0.8675
274 P1J 0.8674
275 TOH 0.8674
276 6C9 0.8672
277 5JT 0.8667
278 ML2 0.8664
279 D5F 0.8655
280 IWD 0.8652
281 5WK 0.8649
282 FPL 0.8643
283 NEU 0.8642
284 PQT 0.8641
285 IGP 0.8637
286 FT6 0.8637
287 NQH 0.8637
288 15I 0.8637
289 HO6 0.8637
290 IMQ 0.8637
291 4JV 0.8634
292 TH4 0.8633
293 TCW 0.8631
294 HL6 0.8631
295 1Q1 0.8630
296 SNR 0.8627
297 8Y7 0.8626
298 GXG 0.8623
299 56N 0.8620
300 531 0.8620
301 4P8 0.8619
302 CKU 0.8619
303 CUH 0.8618
304 CWD 0.8614
305 GJW 0.8613
306 0RU 0.8610
307 MD6 0.8605
308 BWD 0.8601
309 I59 0.8598
310 KMG 0.8597
311 CDY 0.8593
312 4YF 0.8592
313 GC2 0.8590
314 LSQ 0.8590
315 DCN 0.8586
316 3AD 0.8586
317 Z25 0.8578
318 IJ1 0.8573
319 0V7 0.8571
320 JPQ 0.8562
321 CTE 0.8559
322 BY5 0.8551
323 DIH 0.8550
324 6C5 0.8550
325 GNW 0.8547
326 0OP 0.8540
327 C2Y 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WD1; Ligand: ST7; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3wd1.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 39.6867
2 1NWU NAG NAG NAG NDG 47.7901
Pocket No.: 2; Query (leader) PDB : 3WD1; Ligand: ST7; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 3wd1.bio2) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 6JMN BV0 32.7968
2 5Y2C NAG NAG NAG NAG NAG 39.6867
3 6HM1 AO3 42.75
4 1NWU NAG NAG NAG NDG 47.7901
5 6KXL NAG 48.9247
Pocket No.: 3; Query (leader) PDB : 3WD1; Ligand: ST7; 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: 3wd1.bio2) has 72 residues
No: Leader PDB Ligand Sequence Similarity
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