Receptor
PDB id Resolution Class Description Source Keywords
3QVL 1.82 Å EC: 7.-.-.- ALLANTOIN RACEMASE FROM KLEBSIELLA PNEUMONIAE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 ISOMERASE
Ref.: CHARACTERIZATION OF THE STRUCTURE AND FUNCTION OF K PNEUMONIAE ALLANTOIN RACEMASE. J.MOL.BIOL. V. 410 447 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5HY A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
158.112 C5 H6 N2 O4 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QVL 1.82 Å EC: 7.-.-.- ALLANTOIN RACEMASE FROM KLEBSIELLA PNEUMONIAE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 ISOMERASE
Ref.: CHARACTERIZATION OF THE STRUCTURE AND FUNCTION OF K PNEUMONIAE ALLANTOIN RACEMASE. J.MOL.BIOL. V. 410 447 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5HY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5HY 1 1
2 DI6 0.540541 0.93617
Similar Ligands (3D)
Ligand no: 1; Ligand: 5HY; Similar ligands found: 328
No: Ligand Similarity coefficient
1 3AL 0.9992
2 2AL 0.9919
3 DOR 0.9603
4 3OC 0.9545
5 PZI 0.9530
6 4CS 0.9373
7 ASC 0.9356
8 IT9 0.9337
9 ASP 0.9334
10 MLT 0.9330
11 AKG 0.9304
12 LMR 0.9295
13 EV0 0.9272
14 AS3 0.9266
15 GLU 0.9260
16 2IT 0.9260
17 P7Y 0.9234
18 7N0 0.9229
19 DHS 0.9219
20 ASN 0.9201
21 OMD 0.9198
22 ROR 0.9192
23 1P3 0.9186
24 TMH 0.9184
25 FP1 0.9179
26 ISD 0.9169
27 PCA 0.9168
28 51F 0.9147
29 KTA 0.9146
30 TRC 0.9143
31 2DR 0.9139
32 2FT 0.9138
33 ISZ 0.9134
34 6JN 0.9133
35 23J 0.9133
36 6CS 0.9121
37 261 0.9121
38 KP6 0.9120
39 BGC 0.9117
40 LEU 0.9115
41 OEM 0.9114
42 5XB 0.9112
43 CMS 0.9105
44 S2G 0.9103
45 CRN 0.9103
46 1LN 0.9097
47 R2B 0.9094
48 92K 0.9090
49 RB0 0.9085
50 B2J 0.9085
51 NXA 0.9084
52 FLC 0.9082
53 UYA 0.9080
54 DIG 0.9079
55 PAC 0.9079
56 XLS 0.9077
57 SKM 0.9068
58 1AB 0.9065
59 GLN 0.9063
60 GLL 0.9061
61 CIT 0.9059
62 GZQ 0.9059
63 2XX 0.9054
64 TAR 0.9052
65 S76 0.9051
66 IF7 0.9050
67 8EW 0.9050
68 4NG 0.9050
69 OHP 0.9046
70 TZE 0.9046
71 IOM 0.9043
72 RB5 0.9042
73 II6 0.9040
74 SMN 0.9039
75 AHR 0.9039
76 F9P 0.9039
77 OAA 0.9036
78 PRZ 0.9032
79 SHA 0.9031
80 2TQ 0.9029
81 MAH 0.9027
82 EHM 0.9023
83 KMH 0.9017
84 IFL 0.9017
85 YCP 0.9016
86 2PG 0.9011
87 QY9 0.9008
88 KOJ 0.9006
89 QDK 0.9004
90 OSE 0.9000
91 8GL 0.8998
92 OIA 0.8992
93 TLA 0.8990
94 JZ7 0.8989
95 MEV 0.8987
96 ONL 0.8981
97 JZ4 0.8980
98 GLC 0.8979
99 NOJ 0.8978
100 R9S 0.8977
101 XUL 0.8977
102 AL0 0.8976
103 N7P 0.8974
104 QUS 0.8972
105 PRY 0.8972
106 RBL 0.8969
107 HIS 0.8968
108 IXW 0.8967
109 FOC 0.8966
110 BSX 0.8962
111 SRT 0.8962
112 TAG 0.8962
113 DGL 0.8959
114 263 0.8957
115 5FX 0.8956
116 1SA 0.8955
117 GIF 0.8953
118 HY1 0.8952
119 449 0.8952
120 LCN 0.8950
121 GLY PRO 0.8948
122 CNL 0.8946
123 FA3 0.8946
124 SR1 0.8945
125 BDF 0.8942
126 DAS 0.8942
127 VAH 0.8942
128 JFJ 0.8942
129 HY3 0.8938
130 C5A 0.8937
131 GAL 0.8936
132 PEA 0.8936
133 4RW 0.8933
134 PTO 0.8932
135 CXF 0.8931
136 HJP 0.8931
137 RNS 0.8930
138 R2P 0.8930
139 3HG 0.8930
140 SC2 0.8925
141 HSE 0.8925
142 IFM 0.8924
143 MUC 0.8919
144 TEO 0.8919
145 2AS 0.8917
146 AGK 0.8915
147 34V 0.8911
148 149 0.8909
149 HCI 0.8907
150 AN0 0.8906
151 HL5 0.8905
152 LPK 0.8902
153 PEL 0.8902
154 CN0 0.8900
155 DMJ 0.8900
156 GZ3 0.8899
157 AOS 0.8895
158 QIC 0.8895
159 ORN 0.8894
160 RM1 0.8892
161 6LW 0.8892
162 DS0 0.8891
163 KDF 0.8891
164 KPL 0.8889
165 61M 0.8888
166 T9G 0.8885
167 HL4 0.8882
168 NCD 0.8882
169 TNE 0.8880
170 AIN 0.8880
171 R1X 0.8878
172 GCB 0.8877
173 NFM 0.8876
174 IMR 0.8874
175 M6W 0.8872
176 LNO 0.8872
177 COI 0.8871
178 5AC 0.8868
179 3SL 0.8867
180 PEP 0.8867
181 CDV 0.8866
182 2CL 0.8864
183 TRA 0.8862
184 MLE 0.8861
185 HHT 0.8860
186 SYG 0.8859
187 ICF 0.8859
188 K6H 0.8857
189 SVD 0.8856
190 SEP 0.8853
191 AFR 0.8848
192 DGN 0.8847
193 R1P 0.8847
194 0OC 0.8847
195 SF6 0.8846
196 GBN 0.8846
197 NVA 0.8845
198 HPV 0.8841
199 UGC 0.8841
200 GAG 0.8841
201 MET 0.8840
202 7A3 0.8838
203 APG 0.8836
204 PSJ 0.8835
205 MEQ 0.8834
206 OTD 0.8831
207 NIG 0.8829
208 98J 0.8828
209 IPM 0.8825
210 TLM 0.8824
211 RUU 0.8822
212 RNT 0.8822
213 GYE 0.8819
214 FA1 0.8818
215 AMQ 0.8815
216 R9M 0.8811
217 RIB 0.8807
218 2LP 0.8804
219 ILE 0.8800
220 LDU 0.8799
221 7Q1 0.8796
222 GLO 0.8796
223 PEZ 0.8796
224 0LH 0.8795
225 KMT 0.8793
226 3HP 0.8792
227 S2P 0.8792
228 FRU 0.8788
229 271 0.8788
230 7A2 0.8786
231 1AL 0.8786
232 7A8 0.8785
233 6FZ 0.8784
234 NFQ 0.8783
235 CCB 0.8783
236 8S0 0.8782
237 41K 0.8781
238 PAF 0.8779
239 Z6J 0.8778
240 PJL 0.8777
241 MNM 0.8776
242 2EH 0.8776
243 PPR 0.8772
244 RMN 0.8772
245 ICT 0.8771
246 EPR 0.8771
247 GCS 0.8769
248 13P 0.8767
249 NLE 0.8765
250 7UC 0.8764
251 MRY 0.8764
252 QM1 0.8763
253 GRO 0.8761
254 SPV 0.8761
255 CTS 0.8759
256 URQ 0.8757
257 ES6 0.8753
258 XBT 0.8752
259 DPF 0.8752
260 G3F 0.8751
261 PRO 0.8745
262 SDD 0.8742
263 HA5 0.8739
264 QMP 0.8736
265 BCU 0.8730
266 AI2 0.8729
267 AC5 0.8727
268 GZL 0.8726
269 RAT 0.8724
270 SJ5 0.8724
271 H76 0.8722
272 A3M 0.8718
273 C2A 0.8712
274 SIN 0.8708
275 GUA 0.8703
276 YPN 0.8703
277 KBG 0.8701
278 G4D 0.8698
279 LGC 0.8696
280 RSF 0.8695
281 2HG 0.8695
282 EDG 0.8688
283 49F 0.8688
284 GNL 0.8684
285 NSG 0.8684
286 47J 0.8679
287 MFU 0.8679
288 V6F 0.8677
289 DTL 0.8673
290 7QS 0.8670
291 HDA 0.8668
292 GP9 0.8664
293 HZP 0.8663
294 NGW 0.8661
295 NGT 0.8661
296 9RH 0.8661
297 LYS 0.8659
298 8EZ 0.8657
299 AMC 0.8654
300 DPR 0.8648
301 TZL 0.8644
302 4VY 0.8642
303 AH8 0.8638
304 BMA 0.8637
305 9ON 0.8633
306 HCS 0.8630
307 CXP 0.8629
308 MAE 0.8629
309 9SE 0.8625
310 SKJ 0.8624
311 G2H 0.8620
312 293 0.8620
313 M45 0.8619
314 OXQ 0.8618
315 MAN 0.8617
316 9X6 0.8613
317 HIC 0.8611
318 DHI 0.8603
319 268 0.8600
320 SAF 0.8596
321 PO6 0.8590
322 VPR 0.8555
323 1DU 0.8551
324 BFM 0.8546
325 GBD 0.8542
326 4SD 0.8540
327 ARW 0.8537
328 LRH 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QVL; Ligand: 5HY; 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: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QVL; Ligand: 5HY; 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: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3QVL; Ligand: 5HY; 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: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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