Receptor
PDB id Resolution Class Description Source Keywords
4AZ5 1.73 Å EC: 3.2.1.52 DIFFERENTIAL INHIBITION OF THE TANDEM GH20 CATALYTIC MODULES PNEUMOCOCCAL EXO-BETA-D-N-ACETYLGLUCOSAMINIDASE, STRH STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: INHIBITION OF THE FAMILY 20 GLYCOSIDE HYDROLASE CAT MODULES IN THE STREPTOCOCCUS PNEUMONIAE EXO-BETA-D-ACETYLGLUCOSAMINIDASE, STRH. ORG.BIOMOL.CHEM. V. 11 7907 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PE4 A:1618;
Invalid;
none;
submit data
354.436 C16 H34 O8 CCOCC...
MG A:1616;
A:1623;
A:1617;
A:1622;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
EDO A:1620;
A:1621;
A:1619;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NGW A:1615;
Valid;
none;
Kd = 1.02 uM
221.274 C8 H15 N O4 S C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZ6 1.36 Å EC: 3.2.1.52 DIFFERENTIAL INHIBITION OF THE TANDEM GH20 CATALYTIC MODULES PNEUMOCOCCAL EXO-BETA-D-N-ACETYLGLUCOSAMINIDASE, STRH STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: INHIBITION OF THE FAMILY 20 GLYCOSIDE HYDROLASE CAT MODULES IN THE STREPTOCOCCUS PNEUMONIAE EXO-BETA-D-ACETYLGLUCOSAMINIDASE, STRH. ORG.BIOMOL.CHEM. V. 11 7907 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 4AZI Kd = 35.56 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
7 4AZH - LOG C8 H14 N2 O6 CC(=O)N[C@....
8 4AZG Kd = 79.05 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NGW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NSG 1 1
2 NGW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NGW; Similar ligands found: 336
No: Ligand Similarity coefficient
1 NGT 1.0000
2 NGO 0.9861
3 TNX 0.9853
4 GC3 0.9655
5 5FN 0.9596
6 NOK 0.9551
7 LTM 0.9492
8 GNL 0.9481
9 NAG 0.9480
10 VXX 0.9470
11 HQD 0.9404
12 3MG 0.9386
13 GDL 0.9357
14 NDG 0.9345
15 NHT 0.9321
16 IFG 0.9274
17 CTS 0.9274
18 NB1 0.9266
19 URC 0.9255
20 MS9 0.9242
21 NOJ 0.9222
22 K3Q 0.9220
23 QX4 0.9164
24 R1P 0.9164
25 57O 0.9162
26 X09 0.9156
27 8TX 0.9142
28 BDP 0.9142
29 KIB 0.9141
30 JVN 0.9139
31 JTH 0.9134
32 4ME 0.9133
33 F34 0.9132
34 GC2 0.9126
35 GLC 0.9124
36 EPR 0.9111
37 X05 0.9109
38 BEU 0.9099
39 9KH 0.9097
40 ASC 0.9090
41 2H5 0.9081
42 DQU 0.9081
43 BK9 0.9079
44 A2G 0.9076
45 FRU 0.9075
46 B62 0.9074
47 BGC 0.9073
48 44V 0.9067
49 GAL 0.9066
50 NOY 0.9065
51 M1Q 0.9063
52 LGC 0.9061
53 4AA 0.9058
54 LOG 0.9056
55 DBJ 0.9050
56 IFL 0.9049
57 4HC 0.9049
58 G2F 0.9045
59 ASO 0.9045
60 948 0.9044
61 MMA 0.9034
62 PA1 0.9031
63 4TU 0.9031
64 OMD 0.9029
65 G3F 0.9020
66 GLO 0.9017
67 GXL 0.9017
68 GCS 0.9016
69 2AL 0.9013
70 9R5 0.9013
71 TAG 0.9009
72 MBG 0.9008
73 7MK 0.9004
74 TSS 0.9004
75 Z5P 0.9000
76 BCU 0.9000
77 SOR 0.8986
78 327 0.8985
79 HA5 0.8984
80 NGA 0.8981
81 S24 0.8979
82 ZZZ 0.8979
83 DOB 0.8979
84 5CU 0.8974
85 CN0 0.8973
86 SVD 0.8972
87 2FG 0.8967
88 GCU 0.8965
89 7FF 0.8965
90 SHG 0.8960
91 LCN 0.8959
92 MNM 0.8959
93 6ME 0.8957
94 BHA 0.8951
95 2LY 0.8951
96 SOE 0.8951
97 GLA 0.8946
98 G1P 0.8939
99 94B 0.8938
100 BM3 0.8937
101 J9W 0.8936
102 KJY 0.8936
103 OTD 0.8930
104 PRZ 0.8929
105 IPB 0.8928
106 LYL 0.8927
107 1GN 0.8925
108 4HM 0.8925
109 PXL 0.8923
110 XEN 0.8921
111 AEH 0.8920
112 CKU 0.8919
113 TLM 0.8918
114 C2Y 0.8918
115 SRO 0.8915
116 HHT 0.8905
117 DMJ 0.8904
118 ISD 0.8904
119 GLF 0.8901
120 44W 0.8899
121 KBG 0.8899
122 2FY 0.8897
123 8S0 0.8897
124 YIO 0.8897
125 NVU 0.8896
126 GSY 0.8896
127 FA0 0.8894
128 6VD 0.8893
129 QBK 0.8892
130 K82 0.8889
131 VOH 0.8889
132 PRF 0.8889
133 IOP 0.8889
134 NCT 0.8888
135 CIP 0.8888
136 B5D 0.8887
137 0N7 0.8885
138 OA3 0.8882
139 MO8 0.8882
140 2EC 0.8882
141 PXM 0.8882
142 149 0.8880
143 Q24 0.8879
144 BBK 0.8872
145 3AL 0.8872
146 0LH 0.8871
147 NHG 0.8871
148 ODO 0.8870
149 3CU 0.8864
150 GIV 0.8864
151 YTX 0.8863
152 2CZ 0.8861
153 LDP 0.8861
154 AFR 0.8860
155 DEW 0.8859
156 293 0.8858
157 3C4 0.8858
158 DIE 0.8856
159 HQ6 0.8855
160 CIT 0.8854
161 2FQ 0.8852
162 SNG 0.8850
163 GCV 0.8850
164 IAC 0.8849
165 GYP 0.8848
166 3DM 0.8848
167 XAZ 0.8846
168 8ZE 0.8846
169 EMZ 0.8845
170 GPM 0.8843
171 GLG 0.8843
172 4NG 0.8841
173 M3Q 0.8840
174 FLC 0.8839
175 GFP 0.8839
176 TXW 0.8837
177 ICB 0.8834
178 61M 0.8831
179 ZB1 0.8830
180 CWJ 0.8829
181 0FO 0.8829
182 0JD 0.8829
183 GOX 0.8828
184 GZQ 0.8827
185 DGJ 0.8826
186 2K8 0.8824
187 XX3 0.8821
188 PH2 0.8820
189 HHR 0.8818
190 JV4 0.8817
191 PFB 0.8816
192 5QY 0.8816
193 OHP 0.8815
194 JXZ 0.8814
195 XYH 0.8812
196 EVA 0.8810
197 LKA 0.8809
198 94W 0.8808
199 GLT 0.8804
200 ES2 0.8801
201 23J 0.8800
202 NPA 0.8800
203 4RW 0.8796
204 ZXD 0.8796
205 GCB 0.8795
206 GJP 0.8795
207 KOJ 0.8793
208 15N 0.8791
209 49O 0.8790
210 IOS 0.8789
211 7MX 0.8789
212 NLA 0.8786
213 PFL 0.8786
214 LNR 0.8785
215 DIG 0.8782
216 APS 0.8782
217 0FN 0.8780
218 XHP 0.8780
219 X1P 0.8779
220 B55 0.8778
221 MVN 0.8774
222 FX1 0.8774
223 HMU 0.8772
224 NFM 0.8771
225 KIA 0.8768
226 5VL 0.8768
227 42J 0.8766
228 5GU 0.8766
229 FUD 0.8765
230 1U6 0.8765
231 2F6 0.8762
232 BDF 0.8762
233 PLP 0.8761
234 FHN 0.8760
235 GV9 0.8760
236 M5K 0.8760
237 LPK 0.8755
238 MT5 0.8754
239 KP6 0.8753
240 AJ2 0.8752
241 ST2 0.8750
242 5JL 0.8748
243 BTY 0.8748
244 82I 0.8747
245 HMH 0.8746
246 S8A 0.8746
247 2UZ 0.8745
248 MAN 0.8745
249 G6P 0.8745
250 QMS 0.8744
251 1SV 0.8743
252 OTW 0.8743
253 SHA 0.8741
254 2C2 0.8739
255 RPQ 0.8734
256 H7Y 0.8733
257 G4D 0.8733
258 FIX 0.8732
259 PE0 0.8731
260 PMP 0.8729
261 UEG 0.8727
262 DHY 0.8723
263 SLC 0.8723
264 ICT 0.8722
265 GXY 0.8718
266 CCB 0.8718
267 PQK 0.8716
268 AQO 0.8714
269 5JQ 0.8713
270 3RI 0.8713
271 BMA 0.8713
272 W81 0.8713
273 HDL 0.8710
274 6FZ 0.8710
275 ARP 0.8709
276 TVP 0.8708
277 92K 0.8707
278 4HP 0.8705
279 SWA 0.8703
280 MEW 0.8699
281 EOL 0.8697
282 M6N 0.8697
283 75K 0.8695
284 REL 0.8694
285 L99 0.8688
286 MA3 0.8687
287 6J9 0.8687
288 9PY 0.8687
289 SF6 0.8681
290 SR1 0.8680
291 FYU 0.8679
292 5OF 0.8678
293 FA1 0.8678
294 HJP 0.8676
295 HDH 0.8673
296 7QS 0.8672
297 2XX 0.8669
298 KG1 0.8667
299 DHS 0.8665
300 TL6 0.8665
301 NID 0.8663
302 5HY 0.8661
303 7A3 0.8660
304 PYU 0.8659
305 QUS 0.8656
306 MNP 0.8656
307 2CL 0.8651
308 B0D 0.8650
309 8IG 0.8649
310 AZ8 0.8646
311 CCV 0.8644
312 GCO 0.8640
313 SDD 0.8640
314 H62 0.8639
315 ZZT 0.8637
316 BNT 0.8635
317 3CR 0.8629
318 5WU 0.8625
319 WOO 0.8624
320 DDU 0.8622
321 95Z 0.8610
322 7A2 0.8610
323 X8Z 0.8606
324 F69 0.8602
325 MR1 0.8594
326 RNT 0.8591
327 4PW 0.8587
328 JRB 0.8570
329 TRC 0.8568
330 3Y7 0.8547
331 V6F 0.8542
332 FDK 0.8539
333 FBB 0.8534
334 DCZ 0.8527
335 K2T 0.8523
336 3LJ 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AZ6; Ligand: OAN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4az6.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6JQF NAG 32.4138
APoc FAQ
Feedback