Receptor
PDB id Resolution Class Description Source Keywords
1QH9 2.5 Å EC: 3.8.1.2 ENZYME-PRODUCT COMPLEX OF L-2-HALOACID DEHALOGENASE PSEUDOMONAS SP. DEHALOGENASE ENZYME-PRODUCT COMPLEX HYDROLASE
Ref.: THE STRUCTURE OF L-2-HALOACID DEHALOGENASE COMPLEXE REACTION PRODUCT REVEALS THE MECHANISM OF INTERMEDI HYDROLYSIS IN DEHALOGENASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LAC A:300;
Valid;
none;
submit data
90.078 C3 H6 O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QH9 2.5 Å EC: 3.8.1.2 ENZYME-PRODUCT COMPLEX OF L-2-HALOACID DEHALOGENASE PSEUDOMONAS SP. DEHALOGENASE ENZYME-PRODUCT COMPLEX HYDROLASE
Ref.: THE STRUCTURE OF L-2-HALOACID DEHALOGENASE COMPLEXE REACTION PRODUCT REVEALS THE MECHANISM OF INTERMEDI HYDROLYSIS IN DEHALOGENASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QH9 - LAC C3 H6 O3 C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QH9 - LAC C3 H6 O3 C[C@H](C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QH9 - LAC C3 H6 O3 C[C@H](C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LAC; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 2OP 1 1
2 LAC 1 1
3 HBR 0.6 0.615385
4 HBS 0.6 0.615385
5 2RH 0.5 0.631579
6 SRT 0.5 0.611111
7 TAR 0.5 0.611111
8 TLA 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 WTZ 0.428571 0.631579
13 23B 0.428571 0.631579
14 QFH 0.428571 0.631579
15 LGT 0.421053 0.611111
16 GAE 0.421053 0.611111
17 RAT 0.421053 0.611111
18 3LR 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: LAC; Similar ligands found: 354
No: Ligand Similarity coefficient
1 5Y9 1.0289
2 HGY 1.0000
3 NIS 1.0000
4 DAL 1.0000
5 OXD 1.0000
6 ALA 1.0000
7 BUO 1.0000
8 PYM 1.0000
9 ALQ 1.0000
10 PYR 1.0000
11 NAK 1.0000
12 OXL 1.0000
13 OXM 1.0000
14 03W 0.9885
15 DGY 0.9885
16 TF4 0.9863
17 HIU 0.9844
18 DSN 0.9822
19 SER 0.9792
20 MB3 0.9769
21 1AC 0.9766
22 C2N 0.9761
23 FAH 0.9752
24 AOA 0.9747
25 DCY 0.9724
26 HUI 0.9723
27 DE2 0.9721
28 PPI 0.9715
29 DXX 0.9713
30 2RA 0.9707
31 GLV 0.9704
32 CYS 0.9696
33 NIE 0.9693
34 SMB 0.9687
35 GLY 0.9682
36 GOA 0.9670
37 R3W 0.9657
38 HAE 0.9650
39 KSW 0.9644
40 AKR 0.9644
41 MLI 0.9642
42 39J 0.9640
43 3ZS 0.9636
44 3PY 0.9631
45 3OH 0.9625
46 4AX 0.9621
47 HSL 0.9616
48 F50 0.9614
49 2KT 0.9613
50 3MT 0.9608
51 DMI 0.9605
52 KG7 0.9603
53 F3V 0.9600
54 ALF 0.9597
55 AGU 0.9595
56 BU4 0.9594
57 HVB 0.9588
58 THR 0.9586
59 ABA 0.9584
60 SAR 0.9582
61 B20 0.9581
62 GBL 0.9580
63 BMD 0.9579
64 BAL 0.9577
65 DBB 0.9564
66 DTI 0.9563
67 BNZ 0.9563
68 NHY 0.9563
69 1CB 0.9558
70 0PY 0.9558
71 MGX 0.9554
72 DMG 0.9552
73 3TR 0.9551
74 BAQ 0.9544
75 A3B 0.9541
76 61G 0.9536
77 PHZ 0.9536
78 TAY 0.9536
79 6SP 0.9535
80 P1R 0.9532
81 2A3 0.9530
82 BUA 0.9529
83 ETF 0.9526
84 2A1 0.9522
85 TMO 0.9521
86 HOW 0.9508
87 MMZ 0.9505
88 1MZ 0.9502
89 ATO 0.9501
90 AMT 0.9494
91 2MZ 0.9493
92 PPF 0.9490
93 IVA 0.9489
94 XAP 0.9483
95 TSZ 0.9482
96 4MZ 0.9482
97 BUQ 0.9479
98 NMU 0.9471
99 PXO 0.9463
100 GOL 0.9462
101 03S 0.9461
102 MR3 0.9458
103 CXL 0.9456
104 CYH 0.9456
105 BXA 0.9455
106 MLA 0.9446
107 ATQ 0.9443
108 JZ6 0.9443
109 2AI 0.9443
110 HSW 0.9442
111 HLT 0.9433
112 3GR 0.9426
113 3HR 0.9423
114 EGD 0.9418
115 BRP 0.9417
116 J3K 0.9416
117 PZO 0.9410
118 5KX 0.9403
119 9A4 0.9399
120 IPH 0.9395
121 BF4 0.9394
122 2HP 0.9392
123 FPO 0.9392
124 2AP 0.9390
125 HVK 0.9390
126 MBN 0.9383
127 MEU 0.9379
128 TRI 0.9378
129 3BB 0.9376
130 3AP 0.9371
131 5MP 0.9371
132 SLP 0.9371
133 7EX 0.9368
134 C5J 0.9361
135 TBU 0.9357
136 BUB 0.9355
137 HUH 0.9353
138 MZY 0.9350
139 HV2 0.9348
140 3CL 0.9347
141 IMD 0.9345
142 A2Q 0.9345
143 BXO 0.9345
144 TB0 0.9342
145 2IM 0.9338
146 MTG 0.9334
147 HYN 0.9334
148 LGA 0.9332
149 PO4 0.9331
150 L60 0.9324
151 9PO 0.9323
152 PYZ 0.9322
153 HRZ 0.9320
154 GXE 0.9319
155 BYZ 0.9317
156 HAI 0.9315
157 MRY 0.9315
158 8CL 0.9309
159 MLM 0.9307
160 TAN 0.9300
161 GB 0.9296
162 93Q 0.9294
163 V1L 0.9294
164 ES3 0.9292
165 2HA 0.9291
166 3HL 0.9291
167 HHN 0.9289
168 23W 0.9280
169 4AP 0.9277
170 LER 0.9272
171 24T 0.9270
172 FUS 0.9270
173 3ZQ 0.9269
174 CNH 0.9265
175 WOT 0.9263
176 L89 0.9262
177 GXV 0.9259
178 CAQ 0.9257
179 AAE 0.9257
180 DTL 0.9256
181 VSO 0.9250
182 CP2 0.9248
183 NVI 0.9247
184 192 0.9246
185 TTO 0.9244
186 JZ0 0.9242
187 76X 0.9240
188 938 0.9239
189 1AN 0.9232
190 XIX 0.9230
191 93B 0.9225
192 2AF 0.9224
193 FP2 0.9220
194 8LG 0.9220
195 OXE 0.9218
196 1BP 0.9216
197 4XX 0.9210
198 CHT 0.9208
199 PRI 0.9203
200 2CH 0.9201
201 92Z 0.9201
202 PIH 0.9200
203 2PA 0.9196
204 HTS 0.9193
205 TCV 0.9181
206 HGW 0.9179
207 CEJ 0.9173
208 P2D 0.9169
209 BEW 0.9164
210 40O 0.9162
211 TMT 0.9159
212 FW5 0.9156
213 ITU 0.9155
214 TMZ 0.9142
215 25T 0.9131
216 8X3 0.9115
217 MZ0 0.9114
218 DCD 0.9111
219 E60 0.9110
220 SSN 0.9106
221 4DX 0.9106
222 XPO 0.9105
223 D2P 0.9103
224 J1Z 0.9103
225 280 0.9101
226 PEJ 0.9099
227 YAN 0.9098
228 8FH 0.9098
229 SGL 0.9086
230 PRS 0.9085
231 TAU 0.9084
232 ART 0.9084
233 WO6 0.9082
234 6X8 0.9081
235 278 0.9072
236 TFB 0.9068
237 MMQ 0.9065
238 H3M 0.9056
239 285 0.9043
240 BAE 0.9037
241 FJO 0.9035
242 MMU 0.9031
243 BVG 0.9029
244 HDA 0.9023
245 DTT 0.9019
246 9XN 0.9015
247 FMS 0.9011
248 IQ0 0.8990
249 ETM 0.8988
250 DPR 0.8985
251 1DH 0.8984
252 URA 0.8983
253 TFS 0.8981
254 2HE 0.8971
255 AKB 0.8969
256 2EZ 0.8967
257 DUC 0.8964
258 PRO 0.8963
259 LG3 0.8962
260 VAL 0.8954
261 FCN 0.8950
262 HPY 0.8948
263 RP7 0.8946
264 POA 0.8944
265 8GF 0.8944
266 26D 0.8935
267 CYT 0.8935
268 ICN 0.8930
269 ODV 0.8928
270 DTU 0.8918
271 9SB 0.8917
272 P7I 0.8915
273 HCS 0.8913
274 ALO 0.8909
275 EDO 0.8904
276 BVC 0.8904
277 MSF 0.8902
278 PUT 0.8896
279 NCM 0.8895
280 25R 0.8894
281 CSS 0.8893
282 LG5 0.8893
283 HSE 0.8893
284 2PC 0.8893
285 PAE 0.8889
286 BVF 0.8886
287 CRS 0.8884
288 BTL 0.8878
289 HVQ 0.8876
290 DAB 0.8875
291 9X7 0.8872
292 RCO 0.8869
293 MAK 0.8868
294 TZC 0.8867
295 CIG 0.8866
296 DA1 0.8864
297 FOA 0.8861
298 HHQ 0.8861
299 LG4 0.8860
300 RSF 0.8857
301 273 0.8850
302 HGQ 0.8848
303 NVA 0.8845
304 JBN 0.8843
305 HQE 0.8842
306 CRD 0.8842
307 PCR 0.8837
308 B3R 0.8830
309 PYC 0.8818
310 ICC 0.8818
311 3CH 0.8815
312 4JU 0.8812
313 284 0.8812
314 4HS 0.8808
315 1XX 0.8807
316 4JN 0.8798
317 4H2 0.8796
318 M3T 0.8796
319 BML 0.8793
320 4CH 0.8792
321 IOL 0.8791
322 TP5 0.8789
323 NEQ 0.8785
324 IDH 0.8779
325 PXY 0.8778
326 YHO 0.8773
327 FPN 0.8769
328 CP 0.8761
329 PLQ 0.8760
330 ECE 0.8759
331 69O 0.8752
332 T2C 0.8748
333 1DU 0.8748
334 2MH 0.8727
335 9YL 0.8724
336 SYN 0.8715
337 TZZ 0.8710
338 SAT 0.8708
339 OSM 0.8702
340 ISU 0.8700
341 3SY 0.8685
342 URF 0.8677
343 ACT 0.8663
344 282 0.8660
345 MTD 0.8632
346 NOE 0.8611
347 WBU 0.8600
348 NBE 0.8595
349 ABN 0.8588
350 APY 0.8584
351 JZ3 0.8581
352 AF3 0.8579
353 BRJ 0.8577
354 HZP 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QH9; Ligand: LAC; 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: 1qh9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QH9; Ligand: LAC; 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: 1qh9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback