Receptor
PDB id Resolution Class Description Source Keywords
2YN4 1.74 Å EC: 7.-.-.- L-2-CHLOROBUTRYIC ACID BOUND COMPLEX L-HALOACID DEHALOGENASE RHODOBACTERACEAE FAMILY BACTERIUM RHODOBACTERACEAE HYDROLASE
Ref.: MARINE RHODOBACTERACEAE L-HALOACID DEHALOGENASE CON NOVEL HIS/GLU DYAD THAT COULD ACTIVATE THE CATALYTI FEBS J. V. 280 1664 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
39J B:1237;
A:1237;
 Valid;
Valid;
 none;
none;
 submit data
122.55 C4 H7 Cl O2 CC[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YN4 1.74 Å EC: 7.-.-.- L-2-CHLOROBUTRYIC ACID BOUND COMPLEX L-HALOACID DEHALOGENASE RHODOBACTERACEAE FAMILY BACTERIUM RHODOBACTERACEAE HYDROLASE
Ref.: MARINE RHODOBACTERACEAE L-HALOACID DEHALOGENASE CON NOVEL HIS/GLU DYAD THAT COULD ACTIVATE THE CATALYTI FEBS J. V. 280 1664 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 2YN4 - 39J C4 H7 Cl O2 CC[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 271 families.
1 2YN4 - 39J C4 H7 Cl O2 CC[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 223 families.
1 2YN4 - 39J C4 H7 Cl O2 CC[C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 39J; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 39J 1 1
2 SMB 0.5 0.666667
3 TF4 0.473684 0.692308
4 PPI 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 39J; Similar ligands found: 347
No: Ligand Similarity coefficient
1 KG7 1.0000
2 SER 0.9987
3 CYS 0.9979
4 DE2 0.9953
5 ABA 0.9925
6 2KT 0.9896
7 HUI 0.9885
8 DGY 0.9873
9 3PY 0.9810
10 DBB 0.9806
11 DXX 0.9788
12 PYR 0.9787
13 OXM 0.9768
14 DSN 0.9761
15 HIU 0.9739
16 2OP 0.9724
17 2RA 0.9717
18 OXL 0.9716
19 ALA 0.9665
20 PYM 0.9642
21 LAC 0.9640
22 1AC 0.9624
23 HBS 0.9618
24 03W 0.9601
25 BUO 0.9593
26 HBR 0.9592
27 ITU 0.9582
28 DAL 0.9581
29 THR 0.9576
30 NAK 0.9568
31 C2N 0.9560
32 ALQ 0.9557
33 ASP 0.9551
34 NIS 0.9531
35 BAL 0.9523
36 A3B 0.9520
37 IPH 0.9499
38 DCY 0.9497
39 VAL 0.9492
40 MB3 0.9487
41 TAY 0.9479
42 DAB 0.9478
43 HCS 0.9477
44 BUA 0.9474
45 SSN 0.9469
46 BUB 0.9466
47 OXD 0.9461
48 3GR 0.9457
49 HSE 0.9456
50 MRY 0.9456
51 CXL 0.9446
52 DTL 0.9443
53 NVA 0.9441
54 192 0.9433
55 GOL 0.9432
56 2IM 0.9413
57 AKB 0.9409
58 SAR 0.9400
59 GXV 0.9399
60 MLA 0.9398
61 PPF 0.9397
62 AOA 0.9395
63 CEJ 0.9395
64 BMD 0.9393
65 NVI 0.9392
66 CYH 0.9388
67 23W 0.9382
68 MLI 0.9380
69 280 0.9380
70 MMZ 0.9374
71 ATQ 0.9369
72 ALO 0.9363
73 3OH 0.9357
74 KIV 0.9356
75 LER 0.9355
76 BAQ 0.9350
77 3ZQ 0.9347
78 DZZ 0.9346
79 HVQ 0.9345
80 MEU 0.9341
81 9X7 0.9339
82 FW5 0.9339
83 XPO 0.9327
84 URA 0.9327
85 HAI 0.9325
86 MZ0 0.9315
87 C5J 0.9312
88 DMG 0.9305
89 A2Q 0.9305
90 BVC 0.9300
91 PRI 0.9297
92 26D 0.9296
93 MTG 0.9296
94 CHT 0.9296
95 BAE 0.9286
96 AMC 0.9285
97 HPY 0.9279
98 BU4 0.9279
99 2HA 0.9278
100 HV2 0.9276
101 3HL 0.9272
102 HLT 0.9266
103 BVG 0.9262
104 HGY 0.9255
105 7EX 0.9244
106 40O 0.9243
107 IVA 0.9241
108 MAK 0.9241
109 CRS 0.9240
110 DCD 0.9239
111 HSW 0.9237
112 6SP 0.9231
113 BTL 0.9226
114 SLP 0.9221
115 278 0.9213
116 DTU 0.9207
117 93B 0.9206
118 8X3 0.9204
119 FPI 0.9199
120 GBL 0.9199
121 HSL 0.9196
122 3SY 0.9189
123 EGD 0.9189
124 V1L 0.9187
125 4DX 0.9187
126 CSS 0.9184
127 D2P 0.9181
128 ETF 0.9180
129 ODV 0.9180
130 L60 0.9179
131 AAE 0.9179
132 SMV 0.9178
133 9YL 0.9176
134 1DU 0.9176
135 FJO 0.9174
136 2HE 0.9172
137 E60 0.9171
138 1CB 0.9170
139 285 0.9170
140 VSO 0.9169
141 P2D 0.9164
142 1SP 0.9160
143 4AX 0.9158
144 2PC 0.9158
145 ETM 0.9157
146 DTT 0.9156
147 ICN 0.9153
148 P7I 0.9142
149 3HR 0.9140
150 IHG 0.9140
151 3BB 0.9138
152 MAE 0.9135
153 TZZ 0.9125
154 BUQ 0.9122
155 MBN 0.9119
156 SIN 0.9116
157 CNH 0.9115
158 4JU 0.9112
159 PRS 0.9110
160 IDH 0.9109
161 3AP 0.9107
162 HZP 0.9105
163 ABU 0.9104
164 AC5 0.9102
165 WOT 0.9102
166 DTI 0.9101
167 23B 0.9098
168 ASN 0.9098
169 GXE 0.9094
170 H3M 0.9089
171 9TY 0.9088
172 4AP 0.9087
173 2AP 0.9087
174 51F 0.9086
175 GOA 0.9081
176 XAP 0.9078
177 MLM 0.9077
178 HDA 0.9075
179 COM 0.9074
180 ETX 0.9073
181 2MH 0.9068
182 NIE 0.9064
183 CRN 0.9063
184 69O 0.9060
185 DUC 0.9059
186 2EZ 0.9059
187 PRO 0.9059
188 TAU 0.9058
189 24T 0.9058
190 GLY 0.9057
191 TFB 0.9057
192 284 0.9054
193 FLA 0.9053
194 BXO 0.9051
195 HRZ 0.9049
196 HVK 0.9048
197 MSF 0.9048
198 POA 0.9045
199 QFH 0.9044
200 8CL 0.9037
201 ISU 0.9034
202 LGA 0.9034
203 F3V 0.9034
204 PYZ 0.9033
205 PIH 0.9032
206 LEA 0.9030
207 OAA 0.9028
208 8FH 0.9020
209 IQ0 0.9016
210 TB0 0.9015
211 TB6 0.9015
212 SGL 0.9013
213 273 0.9012
214 PUT 0.9011
215 4HA 0.9009
216 DAS 0.9009
217 9PO 0.9008
218 HHN 0.9005
219 FAH 0.9005
220 EDG 0.9005
221 THE 0.9004
222 TAN 0.9002
223 LMR 0.8997
224 HY3 0.8993
225 BYZ 0.8992
226 ILE 0.8990
227 1AB 0.8990
228 HAE 0.8987
229 PYC 0.8987
230 JBN 0.8985
231 GLV 0.8984
232 5Y9 0.8979
233 VX 0.8976
234 GAG 0.8976
235 HVB 0.8975
236 AKR 0.8975
237 4MZ 0.8972
238 1DH 0.8971
239 25T 0.8967
240 OHG 0.8964
241 AMT 0.8959
242 3MT 0.8951
243 3ZS 0.8949
244 ITN 0.8949
245 CP 0.8948
246 PAE 0.8946
247 HYN 0.8934
248 PE9 0.8932
249 NMG 0.8932
250 F50 0.8931
251 YHO 0.8929
252 R1X 0.8927
253 R2B 0.8927
254 2A1 0.8924
255 NCM 0.8923
256 T2C 0.8923
257 CIZ 0.8916
258 ES3 0.8910
259 5MP 0.8908
260 EFS 0.8906
261 MMQ 0.8901
262 R3W 0.8901
263 2MZ 0.8899
264 IMR 0.8898
265 MLT 0.8891
266 60P 0.8890
267 BRP 0.8887
268 5KX 0.8884
269 AHR 0.8884
270 2DR 0.8881
271 RP7 0.8880
272 9A4 0.8879
273 MMU 0.8877
274 3TR 0.8876
275 CYT 0.8875
276 LDU 0.8874
277 JZ6 0.8873
278 5AC 0.8873
279 9SB 0.8872
280 RSF 0.8870
281 FUM 0.8869
282 FCN 0.8865
283 VAH 0.8864
284 FMS 0.8864
285 CMS 0.8861
286 IPU 0.8860
287 WTZ 0.8855
288 2A3 0.8851
289 LG3 0.8849
290 DPR 0.8847
291 61G 0.8844
292 DMI 0.8841
293 BVF 0.8841
294 938 0.8840
295 DSS 0.8838
296 1MZ 0.8833
297 2AI 0.8827
298 UGC 0.8817
299 HOW 0.8815
300 JZ5 0.8814
301 BXA 0.8810
302 PCA 0.8809
303 GG6 0.8809
304 HYP 0.8806
305 TEO 0.8800
306 PXO 0.8797
307 XIX 0.8796
308 IOM 0.8795
309 1BP 0.8784
310 NXA 0.8780
311 MR3 0.8777
312 LEU 0.8767
313 O7U 0.8766
314 GBD 0.8765
315 OXQ 0.8763
316 TSZ 0.8761
317 TAR 0.8752
318 DCL 0.8751
319 SAT 0.8749
320 YCP 0.8740
321 FUB 0.8731
322 UY7 0.8711
323 JAB 0.8707
324 AGU 0.8706
325 3CL 0.8700
326 MGX 0.8696
327 ROR 0.8689
328 MPD 0.8687
329 TLA 0.8686
330 PAF 0.8684
331 HX2 0.8677
332 CP2 0.8673
333 TFS 0.8665
334 NMU 0.8656
335 S0H 0.8654
336 98J 0.8653
337 RUU 0.8643
338 NHY 0.8641
339 OPE 0.8633
340 2HP 0.8625
341 3SS 0.8615
342 13D 0.8613
343 PCT 0.8607
344 XBT 0.8603
345 03S 0.8601
346 H76 0.8588
347 CRD 0.8573
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YN4; Ligand: 39J; 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: 2yn4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YN4; Ligand: 39J; 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: 2yn4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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