Receptor
PDB id Resolution Class Description Source Keywords
2XUA 1.9 Å EC: 3.1.1.24 CRYSTAL STRUCTURE OF THE ENOL-LACTONASE FROM BURKHOLDERIA XENOVORANS LB400 BURKHOLDERIA XENOVORANS HYDROLASE CATECHOL METABOLISM
Ref.: A PRODUCT ANALOG BOUND FORM OF 3-OXOADIPATE-ENOL- L (PCAD) REVEALS A MULTIFUNCTIONAL ROLE FOR THE DIVER DOMAIN. J.MOL.BIOL. V. 406 649 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SHF H:1265;
Valid;
none;
submit data
116.115 C5 H8 O3 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XUA 1.9 Å EC: 3.1.1.24 CRYSTAL STRUCTURE OF THE ENOL-LACTONASE FROM BURKHOLDERIA XENOVORANS LB400 BURKHOLDERIA XENOVORANS HYDROLASE CATECHOL METABOLISM
Ref.: A PRODUCT ANALOG BOUND FORM OF 3-OXOADIPATE-ENOL- L (PCAD) REVEALS A MULTIFUNCTIONAL ROLE FOR THE DIVER DOMAIN. J.MOL.BIOL. V. 406 649 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2XUA - SHF C5 H8 O3 CC(=O)CCC(....
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 2XUA - SHF C5 H8 O3 CC(=O)CCC(....
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 2XUA - SHF C5 H8 O3 CC(=O)CCC(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SHF; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SHF 1 1
2 SIN 0.588235 0.684211
3 BUA 0.5 0.722222
4 AAE 0.5 0.777778
5 BUQ 0.5 0.619048
6 LEA 0.434783 0.7
7 GUA 0.428571 0.619048
8 A8C 0.416667 0.636364
9 AKG 0.416667 0.666667
10 4MV 0.416667 0.736842
Similar Ligands (3D)
Ligand no: 1; Ligand: SHF; Similar ligands found: 281
No: Ligand Similarity coefficient
1 HX2 1.0000
2 FUM 0.9980
3 MAE 0.9895
4 NMG 0.9885
5 H95 0.9700
6 DQY 0.9695
7 MLI 0.9672
8 MLT 0.9660
9 ASP 0.9654
10 ASN 0.9649
11 LMR 0.9632
12 MLA 0.9612
13 OAA 0.9611
14 IOM 0.9550
15 CRN 0.9544
16 ITN 0.9496
17 ABU 0.9495
18 OKG 0.9494
19 UGC 0.9491
20 SSN 0.9483
21 X1S 0.9477
22 URP 0.9475
23 PGA 0.9465
24 GLY GLY 0.9450
25 PRO 0.9444
26 HTX 0.9441
27 GLU 0.9436
28 HDA 0.9425
29 DYA 0.9421
30 6NA 0.9420
31 TEO 0.9414
32 PG3 0.9412
33 40E 0.9397
34 DAS 0.9393
35 THE 0.9387
36 HCS 0.9376
37 2RH 0.9372
38 HSE 0.9365
39 NXA 0.9360
40 LEU 0.9353
41 OEG 0.9329
42 DAV 0.9324
43 G3P 0.9316
44 9X6 0.9316
45 S0H 0.9308
46 GLN 0.9277
47 VKC 0.9276
48 COI 0.9275
49 98J 0.9271
50 EOU 0.9266
51 BUB 0.9266
52 TB6 0.9262
53 7VD 0.9259
54 HZP 0.9258
55 3PP 0.9253
56 T2C 0.9253
57 9X7 0.9240
58 MUC 0.9224
59 OK7 0.9223
60 5XA 0.9218
61 69O 0.9216
62 IPU 0.9213
63 TLA 0.9212
64 JYD 0.9207
65 XUL 0.9198
66 PUT 0.9197
67 1GP 0.9187
68 PAH 0.9183
69 BEZ 0.9178
70 IZC 0.9170
71 FBJ 0.9168
72 URQ 0.9168
73 ISZ 0.9163
74 PRS 0.9161
75 HSM 0.9160
76 3SS 0.9159
77 JZ5 0.9159
78 CFI 0.9159
79 2PC 0.9158
80 BAM 0.9154
81 XBT 0.9154
82 0VT 0.9152
83 1DU 0.9151
84 PGH 0.9147
85 PBC 0.9140
86 G3H 0.9136
87 SPV 0.9133
88 CMS 0.9130
89 49F 0.9130
90 YCP 0.9128
91 MEQ 0.9125
92 16D 0.9125
93 ACH 0.9123
94 ETX 0.9121
95 6PC 0.9117
96 SD4 0.9112
97 13P 0.9112
98 HE2 0.9110
99 AL0 0.9109
100 PEP 0.9108
101 TPA 0.9104
102 HIO 0.9100
103 DGN 0.9097
104 SRT 0.9097
105 1KA 0.9096
106 2HG 0.9096
107 HL5 0.9095
108 PHU 0.9093
109 1SP 0.9092
110 GP9 0.9091
111 OGA 0.9091
112 2IT 0.9085
113 GGL 0.9085
114 SS2 0.9081
115 OPE 0.9081
116 TAR 0.9075
117 RSO 0.9074
118 GZ3 0.9074
119 AG2 0.9073
120 HSO 0.9071
121 DPR 0.9071
122 PZI 0.9066
123 SPA 0.9065
124 SHO 0.9065
125 ZBT 0.9064
126 YIV 0.9062
127 CSS 0.9055
128 3SL 0.9052
129 7WG 0.9052
130 5FX 0.9051
131 XRG 0.9050
132 2CO 0.9050
133 BHO 0.9049
134 PE9 0.9046
135 DCL 0.9041
136 BNS 0.9040
137 FQI 0.9038
138 M6W 0.9034
139 URO 0.9033
140 3OC 0.9033
141 NVA 0.9029
142 9ON 0.9027
143 PZA 0.9026
144 NLE 0.9024
145 NIZ 0.9023
146 XYL 0.9023
147 K34 0.9016
148 2AS 0.9014
149 MPD 0.9007
150 LTL 0.9006
151 GJZ 0.9005
152 BHH 0.9002
153 KMH 0.9000
154 CXF 0.8998
155 AC0 0.8997
156 ROR 0.8996
157 9YL 0.8995
158 PSE 0.8995
159 ONL 0.8995
160 ITU 0.8993
161 UYA 0.8992
162 S2G 0.8990
163 HYP 0.8990
164 QY9 0.8988
165 CCE 0.8987
166 FBM 0.8984
167 PAC 0.8983
168 MRZ 0.8981
169 IHG 0.8975
170 BXO 0.8973
171 ICF 0.8971
172 7BC 0.8968
173 SMV 0.8967
174 HIS 0.8960
175 PIS 0.8957
176 RB5 0.8956
177 TZL 0.8956
178 SS1 0.8955
179 PPR 0.8954
180 7N0 0.8949
181 0V5 0.8948
182 PG0 0.8941
183 6JN 0.8941
184 JBN 0.8941
185 3OL 0.8940
186 4LR 0.8939
187 DAB 0.8939
188 271 0.8937
189 F9P 0.8936
190 1SH 0.8932
191 GLY ALA 0.8927
192 4CS 0.8923
193 HY1 0.8920
194 IP8 0.8915
195 CYX 0.8907
196 MET 0.8907
197 CHH 0.8906
198 1SA 0.8906
199 DE5 0.8904
200 AML 0.8903
201 A20 0.8897
202 FAN 0.8894
203 ORN 0.8890
204 PLU 0.8889
205 CCD 0.8882
206 XAP 0.8882
207 3OM 0.8881
208 J9N 0.8879
209 129 0.8874
210 PIM 0.8874
211 DGL 0.8872
212 54D 0.8868
213 4HA 0.8864
214 XLS 0.8863
215 SEP 0.8861
216 FW5 0.8857
217 KVV 0.8853
218 R67 0.8851
219 QSC 0.8849
220 FB2 0.8847
221 I1E 0.8838
222 AC6 0.8830
223 M45 0.8827
224 PMB 0.8827
225 MED 0.8826
226 AHB 0.8821
227 O8Y 0.8818
228 LNO 0.8815
229 PIY 0.8814
230 PEQ 0.8812
231 8EW 0.8811
232 SGL 0.8811
233 LLQ 0.8809
234 N6C 0.8805
235 3HG 0.8803
236 PEL 0.8800
237 IXW 0.8795
238 JZ7 0.8795
239 PEA 0.8782
240 RNS 0.8768
241 ACA 0.8762
242 NM3 0.8749
243 BHL 0.8747
244 NBN 0.8745
245 2EH 0.8744
246 9J3 0.8741
247 MDN 0.8740
248 3S5 0.8735
249 069 0.8733
250 KMT 0.8723
251 DHI 0.8723
252 FEH 0.8723
253 3YP 0.8715
254 URS 0.8715
255 7CL 0.8706
256 K6H 0.8705
257 3PG 0.8702
258 QMP 0.8699
259 BNF 0.8687
260 DAL DAL 0.8686
261 I4B 0.8685
262 SME 0.8684
263 LYS 0.8682
264 RUJ 0.8667
265 AT3 0.8661
266 S8V 0.8652
267 8K2 0.8652
268 HG3 0.8648
269 M3H 0.8642
270 GPJ 0.8641
271 GPF 0.8641
272 DYT 0.8637
273 TIH 0.8626
274 ZGL 0.8611
275 DHS 0.8611
276 MZT 0.8602
277 NCT 0.8600
278 FOC 0.8599
279 PRA 0.8583
280 2FT 0.8567
281 KVP 0.8567
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XUA; Ligand: SHF; 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: 2xua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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