Receptor
PDB id Resolution Class Description Source Keywords
4BT3 1.1 Å EC: 4.1.1.5 ACETOLACTATE DECARBOXYLASE WITH A BOUND (2R,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
WTZ A:302;
 Valid;
 none;
 Ki = 0.76 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: WTZ; 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: WTZ; Similar ligands found: 190
No: Ligand Similarity coefficient
1 9TY 0.9637
2 MLT 0.9622
3 192 0.9605
4 VAL 0.9597
5 THR 0.9591
6 AC5 0.9575
7 ALO 0.9559
8 LMR 0.9557
9 PRO 0.9537
10 TFB 0.9517
11 DXX 0.9501
12 ASP 0.9470
13 DPR 0.9458
14 AKB 0.9457
15 ASN 0.9453
16 PRS 0.9451
17 IQ0 0.9417
18 HZP 0.9415
19 TMH 0.9403
20 TLA 0.9392
21 HY3 0.9365
22 DAS 0.9364
23 ICN 0.9362
24 PCA 0.9357
25 VAH 0.9310
26 SER 0.9303
27 ILE 0.9301
28 FLA 0.9287
29 PAV 0.9285
30 SIN 0.9273
31 CYS 0.9267
32 2KT 0.9252
33 MLI 0.9251
34 MLA 0.9242
35 PBE 0.9236
36 RSF 0.9230
37 98J 0.9224
38 NCM 0.9211
39 PAF 0.9209
40 8EZ 0.9192
41 IOM 0.9185
42 CRN 0.9173
43 TAR 0.9169
44 HYP 0.9165
45 DSN 0.9164
46 MAE 0.9163
47 3ZQ 0.9162
48 FAC 0.9157
49 1AC 0.9147
50 DGY 0.9137
51 SRT 0.9137
52 HSE 0.9135
53 CAM 0.9134
54 CNL 0.9128
55 DE2 0.9126
56 2CO 0.9118
57 GG6 0.9118
58 RUU 0.9109
59 ITN 0.9105
60 HIU 0.9104
61 LDU 0.9104
62 ABA 0.9101
63 BDR 0.9099
64 CSS 0.9097
65 03W 0.9094
66 RBL 0.9091
67 RIP 0.9090
68 PAE 0.9086
69 MRY 0.9084
70 AHB 0.9083
71 YHO 0.9083
72 GLU 0.9081
73 THE 0.9081
74 XYP 0.9075
75 HCS 0.9072
76 HDA 0.9072
77 KPL 0.9071
78 SMB 0.9068
79 TAY 0.9067
80 R2B 0.9064
81 R1X 0.9064
82 2RA 0.9063
83 2BN 0.9062
84 AZF 0.9054
85 IVA 0.9049
86 IMR 0.9044
87 0MK 0.9039
88 DMG 0.9035
89 4DX 0.9032
90 40O 0.9031
91 2PC 0.9029
92 DPF 0.9026
93 HUI 0.9019
94 MET 0.9016
95 LXC 0.9016
96 T2C 0.9011
97 C2N 0.9006
98 2AS 0.9005
99 AHR 0.9002
100 YCP 0.8993
101 UYA 0.8990
102 GIF 0.8989
103 911 0.8988
104 FUB 0.8986
105 XLS 0.8980
106 PRI 0.8980
107 DAB 0.8972
108 CMS 0.8970
109 64K 0.8961
110 XYS 0.8959
111 OEM 0.8956
112 DMV 0.8944
113 34V 0.8934
114 NXA 0.8933
115 FCN 0.8931
116 CAE 0.8924
117 DTL 0.8921
118 32O 0.8921
119 AGK 0.8918
120 3HR 0.8913
121 PPF 0.8912
122 CHT 0.8911
123 DCY 0.8908
124 9X7 0.8904
125 XUL 0.8904
126 273 0.8899
127 A3B 0.8896
128 RIB 0.8895
129 TEO 0.8883
130 TCM 0.8880
131 NVA 0.8877
132 EHM 0.8874
133 IFM 0.8874
134 2DR 0.8868
135 SKG 0.8867
136 ARA 0.8865
137 39J 0.8855
138 MUC 0.8854
139 FPK 0.8853
140 SVJ 0.8842
141 4PW 0.8842
142 1AB 0.8840
143 LER 0.8826
144 RB5 0.8816
145 5FX 0.8814
146 EDG 0.8813
147 JYD 0.8804
148 COI 0.8804
149 FUL 0.8800
150 69O 0.8798
151 XYL 0.8788
152 H3M 0.8781
153 ROR 0.8780
154 PTO 0.8778
155 ADM 0.8773
156 LRH 0.8772
157 OXZ 0.8767
158 0OC 0.8766
159 HLT 0.8758
160 HX2 0.8754
161 ASC 0.8751
162 TNE 0.8751
163 QDK 0.8751
164 285 0.8750
165 1SP 0.8736
166 GOL 0.8729
167 I2M 0.8726
168 ADO 0.8723
169 308 0.8718
170 IPU 0.8712
171 OAF 0.8712
172 DTT 0.8711
173 FMS 0.8711
174 3SY 0.8704
175 DCL 0.8694
176 8EW 0.8673
177 M6W 0.8653
178 HYA 0.8648
179 ODV 0.8632
180 MEV 0.8627
181 CAH 0.8620
182 IF7 0.8618
183 LCN 0.8617
184 G2F 0.8615
185 3DY 0.8600
186 SC2 0.8597
187 FRU 0.8596
188 6JN 0.8563
189 4CS 0.8552
190 BFM 0.8520
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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