Receptor
PDB id Resolution Class Description Source Keywords
2R00 2.03 Å EC: 1.2.1.11 CRYSTAL STRUCTURE OF ASPARTATE SEMIALDEHYDE DEHYDROGENASE II COMPLEXED WITH ASA FROM VIBRIO CHOLERAE VIBRIO CHOLERAE ASPARTATE SEMIALDEHYDE DEHYDROGENASE CONFORMATIONAL CHANGEHALF-OF-SITES-REACTIVITY PROTEIN EVOLUTION SEQUENCE HOMOLOGY SUBUNIT COMMUNICATION AMINO-ACID BIOSYNTHESIS DIAMINOPIMELATE BIOSYNTHESIS LYSINE BIOSYNTHESIS NADP OXIDOREDUCTASE
Ref.: THE STRUCTURE OF A REDUNDANT ENZYME: A SECOND ISOFORM OF ASPARTATE BETA-SEMIALDEHYDE DEHYDROGENASE IN VIBRIO CHOLERAE. ACTA CRYSTALLOGR.,SECT.D V. 64 321 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OEG C:1;
 Valid;
 none;
 submit data
134.087 C4 H6 O5 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R00 2.03 Å EC: 1.2.1.11 CRYSTAL STRUCTURE OF ASPARTATE SEMIALDEHYDE DEHYDROGENASE II COMPLEXED WITH ASA FROM VIBRIO CHOLERAE VIBRIO CHOLERAE ASPARTATE SEMIALDEHYDE DEHYDROGENASE CONFORMATIONAL CHANGEHALF-OF-SITES-REACTIVITY PROTEIN EVOLUTION SEQUENCE HOMOLOGY SUBUNIT COMMUNICATION AMINO-ACID BIOSYNTHESIS DIAMINOPIMELATE BIOSYNTHESIS LYSINE BIOSYNTHESIS NADP OXIDOREDUCTASE
Ref.: THE STRUCTURE OF A REDUNDANT ENZYME: A SECOND ISOFORM OF ASPARTATE BETA-SEMIALDEHYDE DEHYDROGENASE IN VIBRIO CHOLERAE. ACTA CRYSTALLOGR.,SECT.D V. 64 321 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2R00 - OEG C4 H6 O5 C(C(=O)O)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2R00 - OEG C4 H6 O5 C(C(=O)O)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2R00 - OEG C4 H6 O5 C(C(=O)O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OEG; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OEG 1 1
2 VKC 0.5 0.826087
3 TEG 0.413793 0.76
4 OP2 0.4 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: OEG; Similar ligands found: 329
No: Ligand Similarity coefficient
1 GUA 1.0000
2 SIN 0.9902
3 0VT 0.9799
4 MLT 0.9750
5 LEU 0.9745
6 OGA 0.9723
7 AKG 0.9695
8 URP 0.9587
9 DGL 0.9582
10 IZC 0.9576
11 FUM 0.9572
12 GLN 0.9551
13 S2G 0.9550
14 TLA 0.9536
15 LMR 0.9529
16 9X6 0.9520
17 2IT 0.9515
18 GLU 0.9502
19 3HG 0.9488
20 MUC 0.9488
21 DGN 0.9476
22 HX2 0.9466
23 7BC 0.9452
24 MHN 0.9446
25 OAA 0.9444
26 ASP 0.9441
27 AG2 0.9441
28 TEO 0.9433
29 GPJ 0.9430
30 PG3 0.9425
31 N6C 0.9421
32 OKG 0.9419
33 650 0.9419
34 GPF 0.9410
35 2HG 0.9409
36 KMH 0.9406
37 8EW 0.9404
38 HTX 0.9397
39 CCE 0.9390
40 ACA 0.9378
41 4MV 0.9378
42 49F 0.9377
43 HSO 0.9375
44 PAC 0.9374
45 NM3 0.9368
46 PGA 0.9366
47 3S5 0.9349
48 URO 0.9348
49 SHO 0.9348
50 NM2 0.9348
51 OK7 0.9334
52 2RH 0.9334
53 URS 0.9329
54 SHF 0.9329
55 6NA 0.9328
56 CHH 0.9321
57 K34 0.9320
58 ACH 0.9318
59 PEP 0.9315
60 PHB 0.9305
61 CCD 0.9303
62 PHU 0.9297
63 GLY GLY 0.9294
64 HIS 0.9293
65 ASN 0.9290
66 4LR 0.9288
67 FK8 0.9288
68 AHB 0.9277
69 152 0.9277
70 DAV 0.9273
71 COI 0.9272
72 5XA 0.9271
73 S8V 0.9266
74 DQY 0.9263
75 3SL 0.9258
76 IP8 0.9254
77 13P 0.9252
78 QY9 0.9252
79 SSN 0.9250
80 HHI 0.9249
81 ZGL 0.9240
82 GGL 0.9231
83 HBD 0.9228
84 ALA ALA 0.9228
85 M45 0.9224
86 GJZ 0.9224
87 AT3 0.9223
88 MEQ 0.9218
89 TIH 0.9215
90 NLE 0.9213
91 SHV 0.9211
92 LEA 0.9210
93 TIU 0.9209
94 PG0 0.9207
95 RTK 0.9205
96 X1S 0.9204
97 1SA 0.9202
98 7OD 0.9200
99 PIM 0.9199
100 173 0.9199
101 HDA 0.9196
102 IXW 0.9194
103 HSM 0.9193
104 PAH 0.9189
105 9ON 0.9182
106 ABU 0.9179
107 DYT 0.9176
108 7WG 0.9171
109 I4B 0.9162
110 CCU 0.9160
111 HL5 0.9158
112 LYS 0.9156
113 DLY 0.9156
114 H95 0.9156
115 HPN 0.9155
116 ZBT 0.9154
117 PGH 0.9151
118 G3H 0.9150
119 CFI 0.9150
120 ORN 0.9149
121 CXF 0.9149
122 9X7 0.9148
123 9RW 0.9148
124 AL0 0.9139
125 HG3 0.9139
126 3PG 0.9139
127 DHI 0.9135
128 DIR 0.9133
129 M4T 0.9132
130 DE5 0.9130
131 4SD 0.9128
132 ONL 0.9127
133 OCT 0.9125
134 0L1 0.9123
135 G3P 0.9122
136 3YP 0.9122
137 3LR 0.9121
138 5XB 0.9117
139 DAL DAL 0.9117
140 BHH 0.9113
141 HGA 0.9109
142 DZA 0.9108
143 7C3 0.9101
144 GVM 0.9099
145 PC 0.9098
146 DHM 0.9096
147 SD4 0.9086
148 DAS 0.9086
149 HPV 0.9082
150 KMT 0.9078
151 SPA 0.9077
152 PPR 0.9077
153 J9N 0.9070
154 PEQ 0.9069
155 LNO 0.9064
156 SEP 0.9064
157 3PP 0.9062
158 GZ3 0.9062
159 16D 0.9060
160 1SH 0.9060
161 PRA 0.9060
162 3OL 0.9059
163 3OM 0.9059
164 4P5 0.9059
165 9GB 0.9058
166 NSB 0.9053
167 GP9 0.9052
168 MAH 0.9051
169 BHL 0.9049
170 AHN 0.9046
171 OSE 0.9045
172 98J 0.9043
173 BHU 0.9041
174 HY1 0.9041
175 2CO 0.9037
176 MZT 0.9037
177 1KA 0.9034
178 TCA 0.9032
179 HE2 0.9031
180 TYL 0.9029
181 GLY ALA 0.9028
182 PEA 0.9027
183 RUJ 0.9024
184 MET 0.9023
185 TPA 0.9021
186 XUL 0.9018
187 O8Y 0.9016
188 J0Z 0.9014
189 1GP 0.9012
190 YIV 0.9009
191 4WL 0.9006
192 BNF 0.9005
193 R67 0.9004
194 PEL 0.9004
195 DYA 0.8999
196 DHS 0.8998
197 FAN 0.8996
198 271 0.8996
199 PIY 0.8991
200 CXP 0.8990
201 M6H 0.8986
202 PLU 0.8986
203 HP6 0.8978
204 PO6 0.8978
205 OOG 0.8977
206 SME 0.8974
207 HX4 0.8971
208 K7M 0.8970
209 UN1 0.8966
210 OPE 0.8962
211 SYC 0.8962
212 129 0.8957
213 PMF 0.8957
214 R9M 0.8954
215 0OC 0.8951
216 3QM 0.8950
217 PNZ 0.8948
218 M3H 0.8946
219 FOM 0.8945
220 NFA 0.8945
221 266 0.8939
222 LTL 0.8938
223 MHO 0.8934
224 HCI 0.8929
225 9J3 0.8928
226 LUQ 0.8926
227 UGC 0.8924
228 SPV 0.8923
229 K6V 0.8920
230 BUB 0.8918
231 NMG 0.8916
232 PHE 0.8911
233 1DU 0.8908
234 MSR 0.8907
235 4HP 0.8905
236 SMN 0.8902
237 PBA 0.8897
238 EOU 0.8896
239 449 0.8895
240 HIC 0.8893
241 XIZ 0.8893
242 ONH 0.8890
243 B85 0.8890
244 SYM 0.8888
245 KVV 0.8888
246 2FT 0.8884
247 5FX 0.8883
248 4ZA 0.8882
249 MED 0.8881
250 R2P 0.8880
251 MSE 0.8880
252 NF3 0.8874
253 MSL 0.8871
254 AEG 0.8868
255 E4P 0.8866
256 7UC 0.8864
257 268 0.8863
258 GOJ 0.8859
259 RNS 0.8858
260 PJL 0.8858
261 B40 0.8854
262 ENV 0.8852
263 8GL 0.8852
264 HPS 0.8850
265 Q9Z 0.8849
266 SOR 0.8849
267 4TB 0.8844
268 PSE 0.8844
269 N4B 0.8842
270 PPY 0.8840
271 JZ7 0.8840
272 258 0.8836
273 11C 0.8835
274 NYL 0.8828
275 7A8 0.8827
276 HMS 0.8824
277 MPJ 0.8817
278 QMP 0.8815
279 B3U 0.8814
280 BNL 0.8813
281 4LW 0.8813
282 SHI 0.8804
283 KDG 0.8801
284 MEV 0.8800
285 AMH 0.8788
286 1L5 0.8772
287 QDK 0.8772
288 IHG 0.8769
289 CYX 0.8761
290 HFA 0.8761
291 RAT 0.8761
292 FEH 0.8760
293 MTL 0.8756
294 DII 0.8755
295 1X4 0.8745
296 1CO 0.8738
297 MES 0.8731
298 RNT 0.8731
299 LT1 0.8728
300 4PN 0.8727
301 I38 0.8725
302 F4E 0.8725
303 A20 0.8716
304 MPV 0.8715
305 C5A 0.8714
306 KTA 0.8706
307 SNU 0.8706
308 SSB 0.8703
309 FOC 0.8698
310 F98 0.8696
311 CEE 0.8695
312 4LV 0.8687
313 TYE 0.8686
314 S2P 0.8676
315 FUD 0.8674
316 DPN 0.8661
317 R20 0.8647
318 9SE 0.8614
319 2BX 0.8611
320 LFC 0.8607
321 GWM 0.8605
322 7VP 0.8601
323 41K 0.8593
324 NLP 0.8588
325 M44 0.8588
326 GCO 0.8565
327 DAR 0.8564
328 64Z 0.8558
329 GLR 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R00; Ligand: OEG; 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: 2r00.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2R00; Ligand: OEG; 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: 2r00.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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