Receptor
PDB id Resolution Class Description Source Keywords
4BT4 1.6 Å EC: 4.1.1.5 ACETOLACTATE DECARBOXYLASE WITH A BOUND (2S,3S)-2,3-DIHYDROX 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
QFH A:302;
Valid;
none;
Ki = 0.46 mM
134.13 C5 H10 O4 C[C@@...
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: QFH; 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: QFH; Similar ligands found: 243
No: Ligand Similarity coefficient
1 AKB 0.9699
2 192 0.9635
3 THR 0.9612
4 AC5 0.9578
5 PRO 0.9575
6 KIV 0.9552
7 VAL 0.9551
8 TFB 0.9499
9 9TY 0.9498
10 IQ0 0.9483
11 ASN 0.9469
12 DPR 0.9460
13 LMR 0.9459
14 IOM 0.9457
15 PCA 0.9436
16 ALO 0.9433
17 MLT 0.9422
18 MAK 0.9418
19 OAA 0.9415
20 DXX 0.9394
21 ASP 0.9392
22 HZP 0.9382
23 PBE 0.9370
24 ICN 0.9369
25 FUM 0.9363
26 TLA 0.9360
27 DAS 0.9348
28 SIN 0.9339
29 MRZ 0.9324
30 TMH 0.9314
31 AHB 0.9311
32 2AS 0.9297
33 FLA 0.9282
34 ILE 0.9280
35 MLI 0.9278
36 THE 0.9271
37 3ZQ 0.9267
38 JYD 0.9255
39 SER 0.9250
40 PAV 0.9249
41 UGC 0.9249
42 2RA 0.9243
43 SKG 0.9241
44 CSS 0.9229
45 HCS 0.9228
46 PRS 0.9219
47 RSF 0.9214
48 1AC 0.9212
49 MLA 0.9211
50 BDR 0.9209
51 CYS 0.9206
52 98J 0.9200
53 HSE 0.9192
54 2BN 0.9188
55 2KT 0.9187
56 HYP 0.9185
57 3PY 0.9182
58 4MV 0.9176
59 DPF 0.9174
60 CAE 0.9172
61 VAH 0.9170
62 LEU 0.9169
63 CNL 0.9168
64 HY3 0.9166
65 DSN 0.9163
66 FAC 0.9160
67 CP 0.9160
68 CAM 0.9152
69 DMG 0.9145
70 DE2 0.9139
71 DGY 0.9133
72 03W 0.9133
73 RIP 0.9132
74 2CO 0.9130
75 MAE 0.9129
76 CRN 0.9126
77 40O 0.9124
78 SRT 0.9123
79 8EZ 0.9122
80 RUU 0.9121
81 NCM 0.9117
82 PAF 0.9117
83 RBL 0.9116
84 TAY 0.9115
85 DCY 0.9111
86 GG6 0.9109
87 TAR 0.9107
88 NMG 0.9105
89 PAE 0.9101
90 IVA 0.9098
91 HIU 0.9096
92 YTB 0.9091
93 5FX 0.9087
94 51F 0.9082
95 KG7 0.9082
96 UYA 0.9080
97 YHO 0.9080
98 ABA 0.9068
99 9X7 0.9067
100 4DX 0.9061
101 OEM 0.9060
102 SNE 0.9057
103 DMV 0.9054
104 AHR 0.9053
105 3HL 0.9053
106 HUI 0.9051
107 MRY 0.9048
108 XYP 0.9047
109 39J 0.9044
110 TCM 0.9043
111 280 0.9042
112 KPL 0.9042
113 69O 0.9040
114 YCP 0.9032
115 NXA 0.9031
116 DAB 0.9028
117 DFU 0.9026
118 ITN 0.9025
119 SMB 0.9018
120 DBB 0.9018
121 PRI 0.9018
122 HDA 0.9017
123 2PC 0.9017
124 ABE 0.9013
125 LXC 0.9013
126 AAE 0.9012
127 CMS 0.9009
128 NVA 0.9002
129 0MK 0.9002
130 C2N 0.9000
131 911 0.8998
132 XYS 0.8990
133 DTL 0.8983
134 OXZ 0.8979
135 MET 0.8978
136 273 0.8977
137 FUB 0.8967
138 R2B 0.8965
139 34V 0.8963
140 XLS 0.8963
141 LDU 0.8961
142 FUC 0.8958
143 ARB 0.8956
144 4JU 0.8952
145 TEO 0.8951
146 ARA 0.8948
147 A3B 0.8942
148 PPF 0.8939
149 GLU 0.8936
150 2MH 0.8931
151 LER 0.8928
152 1AB 0.8925
153 MLM 0.8921
154 IFM 0.8919
155 64K 0.8916
156 T2C 0.8903
157 2DR 0.8900
158 EDG 0.8894
159 XUL 0.8891
160 PGA 0.8883
161 SVJ 0.8883
162 BAE 0.8879
163 P2D 0.8879
164 FCN 0.8876
165 MUC 0.8870
166 3HR 0.8870
167 Z6J 0.8867
168 HV2 0.8866
169 HYA 0.8864
170 CHT 0.8864
171 CXL 0.8853
172 23W 0.8844
173 R1X 0.8843
174 CYH 0.8842
175 GIF 0.8839
176 EHM 0.8839
177 PPR 0.8837
178 IMR 0.8829
179 COI 0.8827
180 XYL 0.8821
181 H3M 0.8821
182 HAI 0.8817
183 QDK 0.8813
184 2XX 0.8811
185 RB5 0.8810
186 SAT 0.8810
187 I2M 0.8808
188 AGK 0.8805
189 DCL 0.8803
190 ROR 0.8797
191 AKG 0.8796
192 CIZ 0.8796
193 PTO 0.8789
194 AMC 0.8784
195 AZF 0.8782
196 HX2 0.8781
197 4CS 0.8775
198 4PW 0.8774
199 TNE 0.8773
200 SSN 0.8766
201 S0H 0.8762
202 TFS 0.8759
203 LRH 0.8757
204 3SY 0.8756
205 RIB 0.8754
206 IPU 0.8753
207 XXR 0.8750
208 RP7 0.8744
209 FPK 0.8730
210 GOL 0.8728
211 HLT 0.8725
212 MPD 0.8725
213 7N0 0.8723
214 OAF 0.8722
215 TAU 0.8721
216 FMS 0.8719
217 1SP 0.8718
218 ASC 0.8707
219 FCA 0.8703
220 DZZ 0.8703
221 285 0.8698
222 9YL 0.8685
223 MEV 0.8684
224 TZZ 0.8683
225 IF7 0.8661
226 SPV 0.8660
227 KMT 0.8657
228 ADM 0.8656
229 CAH 0.8648
230 SC2 0.8647
231 6JN 0.8641
232 ETM 0.8639
233 N7P 0.8627
234 DTU 0.8616
235 ODV 0.8613
236 GYE 0.8608
237 8EW 0.8604
238 XPO 0.8599
239 0OC 0.8599
240 DGL 0.8586
241 IT9 0.8564
242 IFL 0.8555
243 3GR 0.8549
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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