Receptor
PDB id Resolution Class Description Source Keywords
4BT5 1.1 Å EC: 4.1.1.5 ACETOLACTATE DECARBOXYLASE WITH A BOUND (2S,3R)-2,3- DIHYDROXY-2-METHYLBUTANOIC ACID BREVIBACILLUS BREVIS LYASE ACETOIN BIOSYNTHESIS STEREOSELECTIVE DECARBOXYLATIONBIFUNCTIONAL ENZYME
Ref.: STRUCTURE AND MECHANISM OF ACETOLACTATE DECARBOXYLA ACS CHEM.BIOL. V. 8 2339 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
23B A:302;
Valid;
none;
Ki = 1.72 mM
134.13 C5 H10 O4 C[C@H...
ZN A:301;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BT5 1.1 Å EC: 4.1.1.5 ACETOLACTATE DECARBOXYLASE WITH A BOUND (2S,3R)-2,3- DIHYDROXY-2-METHYLBUTANOIC ACID BREVIBACILLUS BREVIS LYASE ACETOIN BIOSYNTHESIS STEREOSELECTIVE DECARBOXYLATIONBIFUNCTIONAL ENZYME
Ref.: STRUCTURE AND MECHANISM OF ACETOLACTATE DECARBOXYLA ACS CHEM.BIOL. V. 8 2339 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BT3 Ki = 0.76 mM WTZ C5 H10 O4 C[C@H]([C@....
2 4BT5 Ki = 1.72 mM 23B C5 H10 O4 C[C@H]([C@....
3 4BT4 Ki = 0.46 mM QFH C5 H10 O4 C[C@@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BT3 Ki = 0.76 mM WTZ C5 H10 O4 C[C@H]([C@....
2 4BT5 Ki = 1.72 mM 23B C5 H10 O4 C[C@H]([C@....
3 4BT4 Ki = 0.46 mM QFH C5 H10 O4 C[C@@H]([C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BT3 Ki = 0.76 mM WTZ C5 H10 O4 C[C@H]([C@....
2 4BT5 Ki = 1.72 mM 23B C5 H10 O4 C[C@H]([C@....
3 4BT4 Ki = 0.46 mM QFH C5 H10 O4 C[C@@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 23B; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 23B 1 1
2 WTZ 1 1
3 QFH 1 1
4 LAC 0.428571 0.631579
5 2OP 0.428571 0.631579
6 MIC 0.419355 0.692308
Similar Ligands (3D)
Ligand no: 1; Ligand: 23B; Similar ligands found: 277
No: Ligand Similarity coefficient
1 AKB 0.9645
2 THR 0.9616
3 AC5 0.9599
4 192 0.9588
5 KIV 0.9535
6 VAL 0.9515
7 TMH 0.9464
8 9TY 0.9433
9 ICN 0.9423
10 PBE 0.9421
11 DAS 0.9420
12 PRO 0.9416
13 ASN 0.9380
14 ALO 0.9374
15 ASP 0.9370
16 MLT 0.9369
17 OAA 0.9364
18 PAV 0.9363
19 LMR 0.9335
20 TLA 0.9332
21 HZP 0.9331
22 DXX 0.9329
23 IOM 0.9326
24 THE 0.9321
25 DAB 0.9308
26 FLA 0.9299
27 TFB 0.9295
28 NVA 0.9288
29 SIN 0.9286
30 HCS 0.9277
31 LEU 0.9276
32 3ZQ 0.9270
33 PRS 0.9267
34 MAK 0.9266
35 SER 0.9263
36 CYS 0.9218
37 HYP 0.9217
38 ILE 0.9212
39 MLI 0.9211
40 MRZ 0.9208
41 FAC 0.9201
42 2RA 0.9196
43 MLA 0.9191
44 UYA 0.9188
45 BDR 0.9182
46 3PY 0.9180
47 DCY 0.9178
48 CMS 0.9176
49 DE2 0.9172
50 98J 0.9163
51 CP 0.9163
52 CRN 0.9159
53 DSN 0.9156
54 8EZ 0.9154
55 CNL 0.9153
56 HUI 0.9152
57 HSE 0.9151
58 NCM 0.9149
59 DPF 0.9143
60 MAE 0.9134
61 2KT 0.9133
62 PCA 0.9133
63 TEO 0.9132
64 SMB 0.9132
65 AHB 0.9125
66 HY3 0.9125
67 DGY 0.9125
68 CAM 0.9123
69 TCM 0.9121
70 TAR 0.9119
71 SRT 0.9111
72 4DX 0.9107
73 HYA 0.9106
74 03W 0.9105
75 2CO 0.9102
76 39J 0.9098
77 DPR 0.9095
78 1AC 0.9094
79 NMG 0.9094
80 2BN 0.9087
81 FUM 0.9087
82 A3B 0.9085
83 KG7 0.9077
84 PAE 0.9071
85 TAY 0.9069
86 OEM 0.9065
87 RBL 0.9063
88 DTL 0.9062
89 VAH 0.9061
90 UGC 0.9060
91 IVA 0.9048
92 SNE 0.9045
93 PAF 0.9045
94 HIU 0.9042
95 PEP 0.9041
96 SKG 0.9040
97 IQ0 0.9038
98 RIP 0.9036
99 273 0.9027
100 GAG 0.9026
101 ITN 0.9025
102 280 0.9022
103 T2C 0.9020
104 2PC 0.9008
105 40O 0.9007
106 FUB 0.9003
107 2AS 0.9001
108 GG6 0.9001
109 PRI 0.9001
110 CSS 0.8993
111 ABA 0.8993
112 DBB 0.8992
113 34V 0.8986
114 YCP 0.8985
115 XYP 0.8984
116 XLS 0.8983
117 9X7 0.8983
118 5AC 0.8981
119 XUL 0.8980
120 RSF 0.8976
121 GLU 0.8975
122 HDA 0.8974
123 911 0.8972
124 MLM 0.8972
125 YHO 0.8964
126 MET 0.8964
127 69O 0.8956
128 NXA 0.8953
129 DMV 0.8952
130 EDG 0.8951
131 AAE 0.8950
132 UY7 0.8949
133 R2B 0.8949
134 ODV 0.8947
135 RUU 0.8947
136 SAL 0.8943
137 AHR 0.8942
138 CHT 0.8934
139 C2N 0.8933
140 PPF 0.8929
141 MRY 0.8927
142 R1X 0.8924
143 DMG 0.8924
144 3HR 0.8917
145 KPL 0.8917
146 1DQ 0.8908
147 IMR 0.8907
148 XYS 0.8906
149 3HL 0.8906
150 5FX 0.8902
151 1DU 0.8901
152 BE2 0.8900
153 HV2 0.8897
154 LER 0.8893
155 EHM 0.8887
156 9YL 0.8885
157 3U4 0.8883
158 LRH 0.8880
159 BAE 0.8880
160 PZA 0.8879
161 SYN 0.8874
162 51F 0.8873
163 CAE 0.8870
164 XYL 0.8867
165 1AB 0.8867
166 PPR 0.8867
167 RB5 0.8863
168 ROR 0.8859
169 4JU 0.8858
170 DFU 0.8845
171 FCN 0.8842
172 KYD 0.8841
173 O7U 0.8841
174 GBD 0.8838
175 LDU 0.8837
176 ARA 0.8834
177 HLT 0.8833
178 OXQ 0.8831
179 SAT 0.8830
180 HPY 0.8830
181 APY 0.8828
182 TZE 0.8827
183 2MH 0.8826
184 1SP 0.8826
185 Z6J 0.8824
186 2DR 0.8822
187 SVJ 0.8822
188 QDK 0.8813
189 23W 0.8813
190 PGA 0.8813
191 JKE 0.8811
192 3SK 0.8804
193 KMT 0.8799
194 SSN 0.8798
195 IFM 0.8798
196 SEJ 0.8797
197 PTO 0.8796
198 2HE 0.8788
199 CIZ 0.8787
200 60P 0.8787
201 MEV 0.8786
202 DCD 0.8786
203 YTB 0.8782
204 IHG 0.8777
205 8X3 0.8770
206 4MV 0.8770
207 H3M 0.8769
208 2XX 0.8765
209 AMC 0.8761
210 RP7 0.8761
211 1WD 0.8759
212 OXZ 0.8758
213 COI 0.8754
214 FSG 0.8754
215 DCL 0.8754
216 ICF 0.8753
217 HIO 0.8753
218 MUC 0.8752
219 ABE 0.8751
220 4AX 0.8750
221 ASC 0.8746
222 FUF 0.8746
223 TAU 0.8745
224 TNE 0.8741
225 A2Q 0.8740
226 4SV 0.8736
227 P2D 0.8735
228 FPK 0.8733
229 TB6 0.8730
230 ES6 0.8729
231 JYD 0.8727
232 3V4 0.8727
233 DUC 0.8726
234 ETM 0.8724
235 2RH 0.8722
236 L60 0.8719
237 4PW 0.8717
238 RIB 0.8714
239 MPD 0.8710
240 HX2 0.8705
241 MB3 0.8704
242 TZZ 0.8702
243 AGK 0.8701
244 SPV 0.8696
245 TFS 0.8694
246 DGL 0.8689
247 FMS 0.8685
248 IFL 0.8678
249 IP0 0.8672
250 GOL 0.8670
251 285 0.8669
252 POA 0.8669
253 S0H 0.8667
254 AZF 0.8666
255 AKG 0.8664
256 DZZ 0.8662
257 H95 0.8654
258 OAF 0.8650
259 GYE 0.8644
260 CAH 0.8638
261 3DY 0.8636
262 DTU 0.8633
263 RNS 0.8630
264 0V5 0.8619
265 ADO 0.8608
266 278 0.8607
267 IPU 0.8582
268 8EW 0.8576
269 XPO 0.8575
270 9X6 0.8569
271 2PG 0.8565
272 JZ5 0.8563
273 ADM 0.8562
274 7A8 0.8548
275 7N0 0.8537
276 AI2 0.8535
277 7WV 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BT5; Ligand: 23B; 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: 4bt5.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BT5; Ligand: 23B; 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: 4bt5.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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