Receptor
PDB id Resolution Class Description Source Keywords
1XFG 1.85 Å EC: 2.6.1.16 GLUTAMINASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTHASE COMPL L-GLU HYDROXAMATE ESCHERICHIA COLI GLUTAMINE AMIDOTRANSFERASE; N-TERMINAL NUCLEOPHILE TRANSFER
Ref.: SUBSTRATE BINDING IS REQUIRED FOR ASSEMBLY OF THE A CONFORMATION OF THE CATALYTIC SITE IN NTN AMIDOTRAN EVIDENCE FROM THE 1.8 ANGSTROM CRYSTAL STRUCTURE OF GLUTAMINASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTH STRUCTURE V. 4 801
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:5302;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
HGA A:5300;
B:9300;
Valid;
Valid;
none;
none;
submit data
162.144 C5 H10 N2 O4 C(CC(...
NA A:5301;
B:9301;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XFF 1.8 Å EC: 2.6.1.16 GLUTAMINASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTHASE COMPL GLUTAMATE ESCHERICHIA COLI COMPLEX (TRANSFERASE-INHIBITOR); GLUTAMINE AMIDOTRANSFERASETRANSFERASE
Ref.: SUBSTRATE BINDING IS REQUIRED FOR ASSEMBLY OF THE A CONFORMATION OF THE CATALYTIC SITE IN NTN AMIDOTRAN EVIDENCE FROM THE 1.8 ANGSTROM CRYSTAL STRUCTURE OF GLUTAMINASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTH STRUCTURE V. 4 801
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1XFF Ki = 15 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 1XFG - HGA C5 H10 N2 O4 C(CC(=O)NO....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1XFF Ki = 15 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 1XFG - HGA C5 H10 N2 O4 C(CC(=O)NO....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XFF Ki = 15 uM GLU C5 H9 N O4 C(CC(=O)O)....
2 1XFG - HGA C5 H10 N2 O4 C(CC(=O)NO....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HGA; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 HGA 1 1
2 MEQ 0.617647 0.675
3 DGL 0.53125 0.666667
4 GLU 0.53125 0.666667
5 GGL 0.53125 0.666667
6 GLN 0.53125 0.75
7 DGN 0.53125 0.75
8 3GC 0.512195 0.666667
9 SD4 0.5 0.871795
10 KSN 0.488372 0.717949
11 BWS 0.428571 0.636364
12 API 0.424242 0.648649
13 ONH 0.421053 0.75
14 GSH 0.42 0.622222
15 NNH 0.414634 0.604167
16 5PU 0.408163 0.780488
17 5Q1 0.408163 0.780488
18 11C 0.405405 0.648649
19 UN1 0.405405 0.648649
Similar Ligands (3D)
Ligand no: 1; Ligand: HGA; Similar ligands found: 380
No: Ligand Similarity coefficient
1 DIR 0.9745
2 AKG 0.9678
3 9ON 0.9658
4 2IT 0.9646
5 OGA 0.9639
6 LYS 0.9609
7 7OD 0.9574
8 S2G 0.9564
9 ONL 0.9560
10 DLY 0.9420
11 2HG 0.9420
12 N9J 0.9395
13 LYN 0.9304
14 FOC 0.9276
15 8SZ 0.9264
16 MHO 0.9259
17 7BC 0.9248
18 3YP 0.9245
19 ORN 0.9244
20 2FT 0.9242
21 13P 0.9242
22 OOG 0.9242
23 SEP 0.9236
24 K6H 0.9228
25 L22 0.9227
26 MET 0.9215
27 PPY 0.9211
28 AHN 0.9211
29 PHE 0.9210
30 IWT 0.9208
31 TIH 0.9201
32 B3U 0.9201
33 3PG 0.9199
34 PH3 0.9188
35 KDG 0.9185
36 PGH 0.9184
37 HL5 0.9183
38 8GL 0.9177
39 DHM 0.9172
40 TYR 0.9171
41 HPV 0.9167
42 GP9 0.9166
43 MLT 0.9164
44 SME 0.9164
45 XIZ 0.9163
46 DZA 0.9162
47 J9N 0.9162
48 HQJ 0.9161
49 GUA 0.9159
50 KMH 0.9159
51 NLE 0.9153
52 9J3 0.9152
53 HG3 0.9150
54 R20 0.9147
55 MSL 0.9145
56 URO 0.9142
57 KMT 0.9138
58 HIS 0.9135
59 NWH 0.9133
60 HX4 0.9132
61 ARG 0.9124
62 IVL 0.9122
63 OSE 0.9122
64 LMR 0.9117
65 ENO 0.9116
66 REL 0.9115
67 FOM 0.9113
68 DXG 0.9109
69 OEG 0.9109
70 7VP 0.9099
71 SYM 0.9097
72 G3P 0.9091
73 9YT 0.9090
74 L5V 0.9085
75 DPN 0.9084
76 RAT 0.9082
77 3OM 0.9081
78 MPV 0.9081
79 HFA 0.9077
80 N6C 0.9074
81 DHI 0.9073
82 S8V 0.9072
83 AL0 0.9071
84 MLZ 0.9064
85 0L1 0.9061
86 K6V 0.9059
87 GLO 0.9058
88 4TB 0.9058
89 ENW 0.9057
90 CCE 0.9056
91 MSE 0.9055
92 FK8 0.9054
93 G3H 0.9051
94 GZ3 0.9049
95 PO6 0.9047
96 1BN 0.9046
97 AG2 0.9046
98 LTL 0.9045
99 NCT 0.9045
100 Q9Z 0.9043
101 GRO 0.9042
102 CIR 0.9040
103 HF2 0.9039
104 HCI 0.9039
105 URQ 0.9034
106 PEP 0.9032
107 1L5 0.9032
108 OAA 0.9031
109 HSO 0.9028
110 ALA ALA 0.9027
111 4LR 0.9027
112 B40 0.9027
113 CUW 0.9024
114 98J 0.9024
115 A3M 0.9023
116 HNK 0.9022
117 2CO 0.9021
118 TEG 0.9019
119 DAL DAL 0.9018
120 8OZ 0.9017
121 TYE 0.9016
122 KPA 0.9016
123 SOR 0.9014
124 HHI 0.9013
125 069 0.9010
126 0VT 0.9009
127 CCU 0.9006
128 3OL 0.9005
129 S2P 0.9005
130 BHH 0.9002
131 173 0.9001
132 3LR 0.9000
133 ACA 0.8999
134 Q06 0.8994
135 PGA 0.8994
136 DTY 0.8994
137 JX7 0.8990
138 ASP 0.8989
139 X1S 0.8989
140 ENV 0.8988
141 GLY GLY 0.8988
142 NFA 0.8988
143 AT3 0.8987
144 SKJ 0.8986
145 MED 0.8986
146 M3P 0.8984
147 O45 0.8983
148 2FM 0.8982
149 RUJ 0.8980
150 LNR 0.8980
151 J9T 0.8978
152 PRA 0.8977
153 GJZ 0.8972
154 HPN 0.8971
155 MUC 0.8971
156 DE5 0.8970
157 7C3 0.8970
158 HL4 0.8969
159 9X6 0.8966
160 PIM 0.8966
161 5XA 0.8965
162 HDL 0.8965
163 FHC 0.8963
164 3BU 0.8962
165 DAR 0.8950
166 SAN 0.8950
167 M3H 0.8949
168 CXP 0.8949
169 GGB 0.8949
170 LLH 0.8947
171 GLR 0.8944
172 I38 0.8943
173 152 0.8934
174 9RW 0.8933
175 EOU 0.8933
176 C5A 0.8933
177 LPK 0.8932
178 E4P 0.8931
179 FUD 0.8928
180 ISZ 0.8926
181 3SL 0.8926
182 RLG 0.8925
183 SHV 0.8923
184 HNL 0.8923
185 MHN 0.8921
186 SMN 0.8918
187 1GP 0.8916
188 XDE 0.8913
189 GPF 0.8911
190 MZT 0.8910
191 650 0.8910
192 HDH 0.8908
193 1N5 0.8906
194 OCA 0.8906
195 SLZ 0.8905
196 2D8 0.8904
197 129 0.8903
198 MF3 0.8903
199 PSJ 0.8900
200 6XA 0.8897
201 MTL 0.8897
202 PSE 0.8897
203 PRO GLY 0.8896
204 SSB 0.8896
205 MT2 0.8893
206 BHO 0.8892
207 TSU 0.8892
208 GPJ 0.8891
209 AE3 0.8891
210 5OY 0.8890
211 SAF 0.8890
212 NM3 0.8888
213 NIZ 0.8887
214 RMN 0.8886
215 PML 0.8883
216 OKG 0.8882
217 CCD 0.8881
218 DYT 0.8880
219 TPO 0.8879
220 PEQ 0.8878
221 URP 0.8878
222 J0Z 0.8878
223 CS2 0.8878
224 IP8 0.8877
225 SHI 0.8873
226 CTV 0.8869
227 1SA 0.8868
228 3S5 0.8868
229 HHH 0.8866
230 ISA 0.8864
231 GVA 0.8863
232 RNS 0.8862
233 LEU 0.8862
234 APG 0.8861
235 YOF 0.8861
236 CFI 0.8858
237 I1E 0.8857
238 6JN 0.8855
239 PPT 0.8849
240 M45 0.8848
241 2UB 0.8847
242 NTU 0.8847
243 LY0 0.8846
244 SIN 0.8846
245 HMS 0.8845
246 ZGL 0.8842
247 GAE 0.8841
248 49F 0.8841
249 SPV 0.8840
250 CHH 0.8839
251 7UC 0.8839
252 GCO 0.8837
253 NLP 0.8833
254 HIC 0.8832
255 PMF 0.8831
256 DLT 0.8829
257 7MU 0.8828
258 ILO 0.8828
259 LFC 0.8824
260 4J8 0.8823
261 QUS 0.8819
262 E0O 0.8817
263 DHS 0.8816
264 TAG 0.8816
265 MAH 0.8816
266 R2P 0.8814
267 4V2 0.8814
268 EN1 0.8811
269 2BX 0.8808
270 X1R 0.8808
271 2JJ 0.8807
272 6TZ 0.8807
273 45L 0.8807
274 FF3 0.8806
275 4VY 0.8805
276 FBM 0.8803
277 3CR 0.8802
278 AFS 0.8798
279 PHU 0.8798
280 Q02 0.8798
281 4XF 0.8793
282 PPR 0.8792
283 3PP 0.8792
284 DXP 0.8792
285 FUM 0.8791
286 MES 0.8790
287 ACH 0.8790
288 PJL 0.8790
289 E79 0.8789
290 LNO 0.8786
291 SOL 0.8774
292 3HG 0.8772
293 2PG 0.8770
294 F98 0.8770
295 9GB 0.8767
296 FBS 0.8767
297 ZZU 0.8766
298 NSD 0.8765
299 AHL 0.8762
300 XYH 0.8758
301 OCT 0.8755
302 3QM 0.8751
303 PC 0.8747
304 LUQ 0.8746
305 PIY 0.8741
306 I4B 0.8740
307 0OC 0.8739
308 FIX 0.8738
309 TPA 0.8736
310 PG0 0.8734
311 4BF 0.8733
312 7QS 0.8733
313 2EH 0.8732
314 263 0.8730
315 RA7 0.8725
316 IXW 0.8725
317 RTK 0.8724
318 FEH 0.8723
319 PZI 0.8719
320 MLE 0.8719
321 MPJ 0.8716
322 41K 0.8716
323 BHU 0.8712
324 P58 0.8707
325 CYX 0.8706
326 F90 0.8706
327 PFF 0.8706
328 64Z 0.8705
329 LX1 0.8703
330 SDD 0.8702
331 NPI 0.8695
332 M6H 0.8694
333 NF3 0.8693
334 M4T 0.8692
335 6HN 0.8692
336 2AL 0.8689
337 AAS 0.8689
338 HBU 0.8686
339 RNT 0.8686
340 AOS 0.8685
341 1AL 0.8683
342 9SE 0.8682
343 5LD 0.8680
344 4JC 0.8678
345 IYR 0.8670
346 1X4 0.8666
347 Z70 0.8661
348 M74 0.8660
349 7Q1 0.8659
350 AHC 0.8658
351 1SH 0.8654
352 DER 0.8652
353 QFJ 0.8649
354 OYA 0.8647
355 9RH 0.8645
356 EQW 0.8643
357 DAV 0.8641
358 TZP 0.8640
359 GRQ 0.8636
360 RJY 0.8630
361 8EW 0.8629
362 TYC 0.8624
363 DEZ 0.8622
364 HJH 0.8621
365 DDW 0.8621
366 6NA 0.8612
367 2NP 0.8601
368 GVM 0.8596
369 4TP 0.8594
370 Y4L 0.8589
371 XRG 0.8585
372 GLY ALA 0.8584
373 16D 0.8580
374 XRX 0.8574
375 NSB 0.8571
376 KPC 0.8563
377 HX2 0.8557
378 37E 0.8550
379 5PV 0.8532
380 MMS 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XFF; Ligand: GLU; 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: 1xff.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1XFF; Ligand: GLU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1xff.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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