Receptor
PDB id Resolution Class Description Source Keywords
4W6Z 2.4 Å EC: 1.1.1.1 YEAST ALCOHOL DEHYDROGENASE I, SACCHAROMYCES CEREVISIAE FERM ENZYME SACCHAROMYCES CEREVISIAE TETRAMER OF ASYMMETRIC DIMERS ZINC COORDINATION INTRAMOLECDISULFIDE BONDS OXIDOREDUCTASE
Ref.: YEAST ALCOHOL DEHYDROGENASE STRUCTURE AND CATALYSIS BIOCHEMISTRY V. 53 5791 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ETF A:404;
C:404;
D:404;
B:404;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 2.8 mM
100.04 C2 H3 F3 O C(C(F...
8ID A:403;
C:403;
 Valid;
Valid;
 none;
none;
 Kd = 920 uM
790.33 C21 H27 I N7 O14 P2 c1cc(...
ZN B:401;
D:402;
D:401;
C:401;
A:401;
C:402;
B:402;
A:402;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W6Z 2.4 Å EC: 1.1.1.1 YEAST ALCOHOL DEHYDROGENASE I, SACCHAROMYCES CEREVISIAE FERM ENZYME SACCHAROMYCES CEREVISIAE TETRAMER OF ASYMMETRIC DIMERS ZINC COORDINATION INTRAMOLECDISULFIDE BONDS OXIDOREDUCTASE
Ref.: YEAST ALCOHOL DEHYDROGENASE STRUCTURE AND CATALYSIS BIOCHEMISTRY V. 53 5791 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4W6Z Ki = 2.8 mM ETF C2 H3 F3 O C(C(F)(F)F....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4W6Z Ki = 2.8 mM ETF C2 H3 F3 O C(C(F)(F)F....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4GKV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 6FFZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 3JV7 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 5O9D - 9ON C6 H10 O4 C[C@@H](CC....
5 6FFX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 5O8Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 5O8H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 5O9F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1RJW - ETF C2 H3 F3 O C(C(F)(F)F....
10 4W6Z Ki = 2.8 mM ETF C2 H3 F3 O C(C(F)(F)F....
11 1LLU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1H2B - OCA C8 H16 O2 CCCCCCCC(=....
13 3WLE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1R37 Kd = 0.66 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ETF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ETF 1 1
Ligand no: 2; Ligand: 8ID; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 8ID 1 1
2 NBP 0.612403 0.949367
3 NAD 0.609756 0.922078
4 DND 0.596639 0.923077
5 NAD TDB 0.560976 0.909091
6 NAD IBO 0.560976 0.909091
7 NGD 0.552 0.901235
8 NFD 0.550388 0.948718
9 NHD 0.546875 0.897436
10 A3D 0.538462 0.910256
11 NAP 0.537313 0.910256
12 NMN 0.524752 0.807692
13 A7R 0.516393 0.817073
14 CNA 0.496183 0.923077
15 NDO 0.485507 0.886076
16 NAJ 0.484848 0.897436
17 NA0 0.475177 0.898734
18 AMP NAD 0.466667 0.897436
19 NCN 0.462264 0.74359
20 TAP 0.457746 0.853659
21 NAQ 0.453901 0.888889
22 N01 0.446043 0.897436
23 NNR 0.444444 0.705128
24 ZID 0.440559 0.935065
25 NAE 0.43662 0.911392
26 NDE 0.422819 0.923077
27 9JJ 0.42236 0.925926
28 NJP 0.417266 0.911392
29 NDC 0.407895 0.888889
30 8BR 0.40708 0.898734
Similar Ligands (3D)
Ligand no: 1; Ligand: ETF; Similar ligands found: 238
No: Ligand Similarity coefficient
1 IPH 1.0000
2 VSO 0.9987
3 HSW 0.9970
4 TAN 0.9930
5 CNH 0.9907
6 TB0 0.9793
7 MMQ 0.9736
8 CHT 0.9732
9 FJO 0.9667
10 TAY 0.9666
11 ETM 0.9599
12 TMO 0.9596
13 GOL 0.9576
14 GXV 0.9576
15 BTL 0.9563
16 8FH 0.9539
17 GOA 0.9536
18 GLV 0.9527
19 LAC 0.9526
20 TAU 0.9511
21 XPO 0.9508
22 3ZS 0.9504
23 8X3 0.9495
24 1AC 0.9495
25 HLT 0.9492
26 PPF 0.9490
27 GLY 0.9490
28 BU4 0.9480
29 VX 0.9472
30 COM 0.9466
31 ALA 0.9458
32 2HP 0.9446
33 PO4 0.9436
34 FPO 0.9428
35 TBU 0.9427
36 3GR 0.9426
37 FAH 0.9421
38 NIE 0.9417
39 F3V 0.9414
40 BF4 0.9411
41 03S 0.9406
42 2HE 0.9402
43 POA 0.9402
44 HAE 0.9392
45 9SB 0.9391
46 1CB 0.9389
47 F50 0.9388
48 6SP 0.9386
49 J3K 0.9385
50 NHY 0.9380
51 OXL 0.9373
52 P7I 0.9358
53 2A1 0.9357
54 AKR 0.9350
55 PPI 0.9350
56 DAL 0.9338
57 HV2 0.9335
58 FUS 0.9334
59 NMU 0.9331
60 2PA 0.9312
61 AGU 0.9311
62 2A3 0.9311
63 OXM 0.9307
64 HVB 0.9305
65 GB 0.9305
66 PRI 0.9302
67 R3W 0.9296
68 MLI 0.9295
69 3TR 0.9293
70 NIS 0.9284
71 MR3 0.9284
72 2OP 0.9281
73 2MZ 0.9273
74 4MZ 0.9269
75 3HR 0.9264
76 ALQ 0.9260
77 03W 0.9259
78 DGY 0.9259
79 NCM 0.9258
80 1MZ 0.9256
81 4AX 0.9253
82 PYR 0.9247
83 GBL 0.9243
84 2AI 0.9243
85 HIU 0.9243
86 THR 0.9242
87 BAL 0.9242
88 AOA 0.9239
89 DMG 0.9238
90 HBS 0.9237
91 HOW 0.9225
92 HGY 0.9224
93 61G 0.9219
94 1SP 0.9215
95 MGX 0.9210
96 BAQ 0.9209
97 MLA 0.9209
98 NAK 0.9209
99 TSZ 0.9207
100 EFS 0.9204
101 3OH 0.9203
102 9XN 0.9198
103 HUI 0.9198
104 1BP 0.9196
105 5KX 0.9195
106 HBR 0.9185
107 D2P 0.9185
108 39J 0.9180
109 OXD 0.9179
110 BMD 0.9177
111 ATO 0.9171
112 JZ6 0.9165
113 BXA 0.9163
114 SMB 0.9160
115 MEU 0.9150
116 MZY 0.9149
117 BUB 0.9146
118 MZ0 0.9133
119 ABA 0.9120
120 3HL 0.9120
121 192 0.9119
122 DSN 0.9115
123 DE2 0.9111
124 SER 0.9110
125 DXX 0.9110
126 2RA 0.9109
127 PYM 0.9108
128 MTG 0.9102
129 7EX 0.9102
130 SAR 0.9099
131 BYZ 0.9094
132 WO6 0.9094
133 ES3 0.9093
134 ART 0.9088
135 CYS 0.9087
136 2HA 0.9078
137 C2N 0.9071
138 BRP 0.9068
139 PXO 0.9064
140 AMT 0.9058
141 ATQ 0.9058
142 3MT 0.9057
143 CP2 0.9046
144 A3B 0.9045
145 DBB 0.9045
146 MMU 0.9041
147 PEJ 0.9040
148 2KT 0.9038
149 ICN 0.9035
150 PRO 0.9030
151 BUA 0.9030
152 BUO 0.9027
153 DZZ 0.9027
154 TF4 0.9022
155 BAE 0.9022
156 TRI 0.9017
157 HUH 0.9007
158 DCY 0.9007
159 BUQ 0.9006
160 PYZ 0.9005
161 CYH 0.8997
162 KG7 0.8995
163 PZO 0.8994
164 FMS 0.8989
165 XAP 0.8972
166 HYN 0.8970
167 XIX 0.8963
168 IMD 0.8962
169 MLM 0.8960
170 CP 0.8959
171 VAL 0.8945
172 TFS 0.8944
173 AKB 0.8939
174 TFB 0.8928
175 3BB 0.8919
176 PRS 0.8918
177 PAE 0.8904
178 TCV 0.8899
179 5Y9 0.8878
180 MPD 0.8876
181 9A4 0.8875
182 BVG 0.8871
183 SAT 0.8859
184 ODV 0.8857
185 FCN 0.8853
186 P1R 0.8842
187 NVI 0.8841
188 5MP 0.8832
189 0PY 0.8832
190 2EZ 0.8829
191 BNZ 0.8826
192 MRY 0.8824
193 CRD 0.8823
194 AAE 0.8819
195 TZZ 0.8815
196 25T 0.8805
197 KIV 0.8802
198 3PY 0.8801
199 SSN 0.8798
200 HSL 0.8790
201 PUT 0.8780
202 A2Q 0.8780
203 MMZ 0.8776
204 B20 0.8775
205 MB3 0.8775
206 CEJ 0.8768
207 IQ0 0.8756
208 PIH 0.8753
209 LGA 0.8745
210 DPR 0.8739
211 C5J 0.8739
212 L60 0.8730
213 3CL 0.8728
214 PHZ 0.8727
215 TB6 0.8715
216 9PO 0.8713
217 BVC 0.8697
218 KSW 0.8693
219 93B 0.8692
220 RP7 0.8691
221 HRZ 0.8679
222 2AP 0.8675
223 HVK 0.8674
224 280 0.8667
225 40O 0.8667
226 3AP 0.8661
227 2IM 0.8658
228 V1L 0.8656
229 DMI 0.8650
230 HVQ 0.8616
231 AXO 0.8601
232 3ZQ 0.8597
233 ACT 0.8585
234 NOE 0.8571
235 3SY 0.8570
236 ASP 0.8551
237 HPY 0.8543
238 SIN 0.8533
Ligand no: 2; Ligand: 8ID; Similar ligands found: 6
No: Ligand Similarity coefficient
1 NAI 0.9651
2 6V0 0.9474
3 TXD 0.9390
4 AP0 0.9075
5 NAX 0.9000
6 NDP 0.8925
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W6Z; Ligand: 8ID; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4w6z.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 3TWO NDP 45.8213
2 3TWO NDP 45.8213
Pocket No.: 2; Query (leader) PDB : 4W6Z; Ligand: 8ID; 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: 4w6z.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4w6z.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3TWO NDP 45.8213
Pocket No.: 4; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4w6z.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4w6z.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4w6z.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4w6z.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4w6z.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: 1
This union binding pocket(no: 9) in the query (biounit: 4w6z.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3TWO NDP 45.8213
Pocket No.: 10; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4w6z.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4W6Z; Ligand: 8ID; Similar sites found with APoc: 2
This union binding pocket(no: 11) in the query (biounit: 4w6z.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 3TWO NDP 45.8213
2 3TWO NDP 45.8213
Pocket No.: 12; Query (leader) PDB : 4W6Z; Ligand: 8ID; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4w6z.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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