Receptor
PDB id Resolution Class Description Source Keywords
4IXW 2.47 Å EC: 4.5.1.- HALOHYDRIN DEHALOGENASE (HHEC) BOUND TO ETHYL (2S)-OXIRAN-2- RHIZOBIUM RADIOBACTER THERMOSTABILITY SYNERGISTIC MUTATIONS COUPLED MUTATIONS PINDUCED BACKBONE CHANGES ENANTIOSELECTIVITY CHANGES DIREEVOLUTION PROTEIN ENGINEERING SHORT-CHAIN DEHYDROGENASE/RENZYME SUPERFAMILY CYANOLYSIS DEHALOGENASE ATORVASTATIN SYNTHESIS LYASE
Ref.: BIOCATALYTIC AND STRUCTURAL PROPERTIES OF A HIGHLY ENGINEERED HALOHYDRIN DEHALOGENASE. CHEMBIOCHEM V. 14 870 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:301;
A:301;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
IXW B:302;
A:302;
 Valid;
Valid;
 none;
none;
 submit data
130.142 C6 H10 O3 CCOC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IXW 2.47 Å EC: 4.5.1.- HALOHYDRIN DEHALOGENASE (HHEC) BOUND TO ETHYL (2S)-OXIRAN-2- RHIZOBIUM RADIOBACTER THERMOSTABILITY SYNERGISTIC MUTATIONS COUPLED MUTATIONS PINDUCED BACKBONE CHANGES ENANTIOSELECTIVITY CHANGES DIREEVOLUTION PROTEIN ENGINEERING SHORT-CHAIN DEHYDROGENASE/RENZYME SUPERFAMILY CYANOLYSIS DEHALOGENASE ATORVASTATIN SYNTHESIS LYASE
Ref.: BIOCATALYTIC AND STRUCTURAL PROPERTIES OF A HIGHLY ENGINEERED HALOHYDRIN DEHALOGENASE. CHEMBIOCHEM V. 14 870 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4IXW - IXW C6 H10 O3 CCOC(=O)C[....
2 4IXT - 1H1 C7 H11 N O3 CCOC(=O)C[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IXW - IXW C6 H10 O3 CCOC(=O)C[....
2 4IXT - 1H1 C7 H11 N O3 CCOC(=O)C[....
3 1ZMT - RNO C8 H7 N O3 c1cc(ccc1[....
4 1PX0 - RPN C8 H8 N4 O3 c1cc(ccc1[....
5 1PWZ - RSO C8 H8 O c1ccc(cc1)....
6 1ZO8 - SNO C8 H7 N O3 c1cc(ccc1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IXW - IXW C6 H10 O3 CCOC(=O)C[....
2 4IXT - 1H1 C7 H11 N O3 CCOC(=O)C[....
3 1ZMT - RNO C8 H7 N O3 c1cc(ccc1[....
4 1PX0 - RPN C8 H8 N4 O3 c1cc(ccc1[....
5 1PWZ - RSO C8 H8 O c1ccc(cc1)....
6 1ZO8 - SNO C8 H7 N O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IXW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IXW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IXW; Similar ligands found: 423
No: Ligand Similarity coefficient
1 4SD 0.9594
2 GLU 0.9579
3 DTL 0.9522
4 GLY GLY 0.9488
5 98J 0.9462
6 9J3 0.9433
7 SKJ 0.9431
8 ASP 0.9418
9 16D 0.9409
10 HDA 0.9406
11 4FA 0.9405
12 7WG 0.9402
13 XBT 0.9399
14 OGA 0.9397
15 XLS 0.9393
16 KMH 0.9389
17 XYL 0.9388
18 AKG 0.9388
19 XUL 0.9387
20 HBA 0.9384
21 PCA 0.9373
22 ASN 0.9372
23 CXF 0.9368
24 DZA 0.9362
25 N6C 0.9357
26 GLN 0.9354
27 LER 0.9350
28 GUA 0.9344
29 6JN 0.9341
30 13P 0.9339
31 PEA 0.9338
32 MEV 0.9337
33 B3M 0.9327
34 ILE 0.9325
35 3HG 0.9325
36 SHV 0.9325
37 ZGL 0.9322
38 ORN 0.9316
39 MLT 0.9311
40 PG0 0.9310
41 YRL 0.9305
42 5XB 0.9303
43 TIU 0.9298
44 271 0.9297
45 4VP 0.9296
46 AG2 0.9295
47 CEE 0.9293
48 S2G 0.9288
49 HSM 0.9288
50 TLA 0.9288
51 8EW 0.9281
52 OCT 0.9280
53 XRG 0.9280
54 MUC 0.9277
55 2HG 0.9276
56 MRY 0.9275
57 6NA 0.9272
58 49F 0.9271
59 RB5 0.9269
60 BP9 0.9269
61 EHM 0.9266
62 NLE 0.9264
63 1SP 0.9262
64 CRN 0.9262
65 HYA 0.9258
66 SRT 0.9256
67 HY1 0.9256
68 PEL 0.9255
69 OAA 0.9251
70 14J 0.9250
71 MD0 0.9248
72 LMR 0.9245
73 DGN 0.9241
74 DAS 0.9241
75 PZM 0.9237
76 DGL 0.9237
77 HE4 0.9237
78 VKC 0.9237
79 THE 0.9235
80 NF3 0.9228
81 54D 0.9227
82 OKG 0.9227
83 FUM 0.9220
84 GLL 0.9216
85 MED 0.9211
86 DE5 0.9211
87 ACA 0.9209
88 URQ 0.9207
89 ROR 0.9203
90 KMT 0.9201
91 SIN 0.9200
92 AEF 0.9200
93 717 0.9198
94 1SA 0.9196
95 2CO 0.9195
96 OEG 0.9194
97 PHB 0.9193
98 URP 0.9191
99 O8Y 0.9191
100 9X6 0.9191
101 PAH 0.9190
102 HSE 0.9188
103 PAB 0.9186
104 AE3 0.9185
105 5XA 0.9173
106 HZP 0.9167
107 2IT 0.9167
108 RNT 0.9163
109 PG3 0.9162
110 AMH 0.9161
111 2AL 0.9158
112 TAR 0.9157
113 SGL 0.9157
114 23W 0.9156
115 LEU 0.9156
116 HSO 0.9155
117 LNO 0.9151
118 HTX 0.9149
119 FQI 0.9149
120 NIZ 0.9148
121 SPV 0.9147
122 IOM 0.9145
123 268 0.9143
124 MAH 0.9141
125 HCS 0.9137
126 ABU 0.9137
127 ITN 0.9136
128 TZL 0.9134
129 LEA 0.9134
130 OHG 0.9134
131 BHH 0.9132
132 ONL 0.9130
133 CMS 0.9128
134 9X7 0.9126
135 PEP 0.9126
136 Q07 0.9124
137 IZC 0.9123
138 ZBT 0.9122
139 NVA 0.9122
140 QDK 0.9120
141 5FX 0.9119
142 YIV 0.9116
143 G3P 0.9116
144 PRA 0.9115
145 CFI 0.9115
146 K6V 0.9114
147 BNF 0.9112
148 9YL 0.9111
149 PHU 0.9111
150 ISZ 0.9109
151 JYD 0.9108
152 COI 0.9107
153 DAB 0.9106
154 4HP 0.9098
155 MET 0.9097
156 4MA 0.9096
157 TYL 0.9095
158 PGA 0.9090
159 CUW 0.9088
160 I1E 0.9087
161 0L1 0.9086
162 FBA 0.9086
163 RNS 0.9084
164 BHO 0.9083
165 449 0.9083
166 FBJ 0.9083
167 0VT 0.9083
168 SSB 0.9082
169 M6W 0.9081
170 DPF 0.9080
171 GLY ALA 0.9079
172 GVM 0.9077
173 TEO 0.9077
174 4JL 0.9075
175 266 0.9073
176 1KA 0.9071
177 PZI 0.9070
178 MAE 0.9070
179 FSG 0.9069
180 QY9 0.9069
181 7C3 0.9066
182 CCU 0.9066
183 HBU 0.9065
184 HE2 0.9065
185 VAH 0.9061
186 HPN 0.9061
187 2AS 0.9055
188 MEQ 0.9048
189 HP6 0.9047
190 PKU 0.9047
191 NXA 0.9046
192 SHO 0.9046
193 SEP 0.9044
194 LUQ 0.9043
195 NTU 0.9043
196 FOC 0.9041
197 DAV 0.9040
198 1DV 0.9039
199 1CO 0.9039
200 AL0 0.9037
201 PAF 0.9037
202 FW5 0.9036
203 MHN 0.9035
204 HIS 0.9034
205 GOJ 0.9034
206 AJ3 0.9033
207 PAC 0.9033
208 TZE 0.9033
209 RBL 0.9032
210 GGL 0.9032
211 DAL DAL 0.9030
212 G3H 0.9026
213 SSN 0.9024
214 LTL 0.9023
215 2FT 0.9023
216 FBM 0.9022
217 GP9 0.9020
218 LYS 0.9020
219 AC6 0.9017
220 3PG 0.9014
221 AHB 0.9012
222 F9P 0.9011
223 C2B 0.9010
224 RUJ 0.9006
225 1SH 0.9006
226 DLY 0.9006
227 A20 0.9005
228 PGH 0.9002
229 9ON 0.9002
230 BHU 0.9001
231 SD4 0.9000
232 TPA 0.8997
233 7BC 0.8990
234 CCE 0.8987
235 152 0.8985
236 GJZ 0.8983
237 OHJ 0.8980
238 CYX 0.8980
239 40E 0.8979
240 HX2 0.8975
241 I38 0.8970
242 173 0.8969
243 2RH 0.8967
244 5HY 0.8967
245 0V5 0.8967
246 HMS 0.8965
247 4MV 0.8963
248 IHG 0.8962
249 BHL 0.8959
250 DHI 0.8958
251 3SL 0.8957
252 69O 0.8955
253 SPA 0.8954
254 1GP 0.8953
255 1DJ 0.8953
256 7A8 0.8949
257 7UC 0.8946
258 DMV 0.8946
259 OOG 0.8945
260 HYP 0.8939
261 DTU 0.8939
262 C5A 0.8937
263 2EH 0.8937
264 H8N 0.8935
265 P22 0.8930
266 BHL BHL 0.8930
267 2BX 0.8925
268 AT3 0.8922
269 LLQ 0.8921
270 M44 0.8921
271 OCA 0.8918
272 R2B 0.8917
273 UGC 0.8916
274 258 0.8915
275 JZ7 0.8909
276 HG3 0.8908
277 41K 0.8906
278 URO 0.8905
279 GZ3 0.8902
280 RB0 0.8899
281 DPJ 0.8899
282 NYL 0.8897
283 LYN 0.8895
284 SOR 0.8895
285 RBJ 0.8890
286 AEG 0.8887
287 K6H 0.8884
288 KDG 0.8883
289 3S5 0.8881
290 X1R 0.8878
291 129 0.8878
292 SNE 0.8877
293 3LR 0.8876
294 3OL 0.8874
295 S8V 0.8873
296 HL5 0.8873
297 PSJ 0.8873
298 FEH 0.8873
299 9SE 0.8871
300 MSE 0.8866
301 R9S 0.8865
302 ACH 0.8863
303 DHS 0.8863
304 1DU 0.8861
305 DII 0.8860
306 DTT 0.8859
307 4HA 0.8857
308 GLY CYS 0.8853
309 8SZ 0.8853
310 ALA ALA 0.8852
311 HPV 0.8851
312 DHR 0.8849
313 GPF 0.8848
314 TIH 0.8848
315 NSD 0.8842
316 FK8 0.8842
317 PMF 0.8839
318 3HP 0.8835
319 IP8 0.8829
320 AOS 0.8828
321 PPR 0.8827
322 SKG 0.8826
323 E4P 0.8825
324 CSS 0.8825
325 GLO 0.8824
326 650 0.8820
327 ONH 0.8820
328 LT1 0.8818
329 JZ5 0.8818
330 OSE 0.8816
331 RMN 0.8815
332 KTA 0.8815
333 I4B 0.8814
334 KQY 0.8813
335 11C 0.8812
336 SMN 0.8812
337 3BU 0.8809
338 DYA 0.8809
339 0CG 0.8804
340 CCD 0.8804
341 NM2 0.8803
342 8OZ 0.8802
343 CHH 0.8799
344 MTL 0.8797
345 MZT 0.8796
346 SHF 0.8795
347 R1X 0.8795
348 PO6 0.8795
349 H95 0.8794
350 NLP 0.8792
351 3YP 0.8792
352 OEM 0.8790
353 PC 0.8790
354 4LR 0.8786
355 PLU 0.8786
356 N4B 0.8784
357 SME 0.8783
358 LFC 0.8781
359 Q9Z 0.8780
360 3PP 0.8780
361 PEQ 0.8779
362 AHN 0.8778
363 NMG 0.8778
364 PSE 0.8776
365 3OM 0.8776
366 GPJ 0.8776
367 FUD 0.8760
368 PJL 0.8757
369 VPR 0.8757
370 8GL 0.8755
371 9RW 0.8754
372 UY7 0.8752
373 SOL 0.8752
374 SSC 0.8748
375 BUB 0.8741
376 A8C 0.8741
377 SYC 0.8740
378 264 0.8740
379 TPO 0.8737
380 MZW 0.8736
381 HPS 0.8735
382 RAT 0.8729
383 A3M 0.8726
384 HGA 0.8725
385 MPJ 0.8721
386 NFQ 0.8717
387 SYM 0.8716
388 HHI 0.8714
389 YPN 0.8712
390 OC9 0.8712
391 RJY 0.8710
392 TAG 0.8709
393 FOM 0.8708
394 NM3 0.8708
395 M4T 0.8702
396 MHO 0.8701
397 RTK 0.8701
398 R9M 0.8691
399 IMR 0.8691
400 8K2 0.8672
401 MPH 0.8672
402 ICT 0.8663
403 6FZ 0.8663
404 QMP 0.8660
405 B40 0.8658
406 M45 0.8647
407 1L5 0.8625
408 263 0.8622
409 CS2 0.8618
410 1X4 0.8613
411 PBA 0.8603
412 GCO 0.8600
413 B3U 0.8597
414 CCB 0.8586
415 CXP 0.8581
416 GBN 0.8576
417 DHM 0.8575
418 4TB 0.8573
419 URS 0.8566
420 HIC 0.8559
421 AFS 0.8557
422 EKN 0.8535
423 DE2 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IXW; Ligand: IXW; 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: 4ixw.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IXW; Ligand: IXW; 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: 4ixw.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4IXW; Ligand: IXW; 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: 4ixw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4IXW; Ligand: IXW; 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: 4ixw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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