Receptor
PDB id Resolution Class Description Source Keywords
1A9Y 1.8 Å EC: 5.1.3.2 UDP-GALACTOSE 4-EPIMERASE MUTANT S124A/Y149F COMPLEXED WITH GLUCOSE ESCHERICHIA COLI EPIMERASE GALACTOSE METABOLISM DEHYDROGENASE
Ref.: DRAMATIC DIFFERENCES IN THE BINDING OF UDP-GALACTOS UDP-GLUCOSE TO UDP-GALACTOSE 4-EPIMERASE FROM ESCHE COLI. BIOCHEMISTRY V. 37 11469 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:410;
A:411;
A:412;
A:413;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
NAD A:340;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
UPG A:341;
Valid;
none;
submit data
566.302 C15 H24 N2 O17 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UDB 1.65 Å EC: 5.1.3.2 STRUCTURE OF UDP-GALACTOSE-4-EPIMERASE COMPLEXED WITH UDP-4- FLUORO-ALPHA-D-GLUCOSE ESCHERICHIA COLI UDP-GALACTOSE EPIMERASE ISOMERASE
Ref.: STRUCTURAL ANALYSIS OF UDP-SUGAR BINDING TO UDP-GAL 4-EPIMERASE FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 36 6294 1997
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1XEL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1KVT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1LRJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1LRL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1KVQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1KVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 2UDP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1UDC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1NAI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1UDA Ki = 1.4 mM UFG C15 H23 F N2 O16 P2 C1=CN(C(=O....
11 1KVU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1A9Y - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 1LRK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1A9Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 1NAH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1UDB Ki = 1.2 mM UFG C15 H23 F N2 O16 P2 C1=CN(C(=O....
17 1KVR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1XEL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1KVT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1LRJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1LRL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1KVQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1KVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 2UDP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1UDC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1NAI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1UDA Ki = 1.4 mM UFG C15 H23 F N2 O16 P2 C1=CN(C(=O....
11 1KVU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1A9Y - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 1LRK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1A9Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 1NAH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1UDB Ki = 1.2 mM UFG C15 H23 F N2 O16 P2 C1=CN(C(=O....
17 1KVR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 1I3M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 1I3K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 1EK5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1HZJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 1EK6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
23 1I3N - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 6K0I - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
25 6K0G - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XEL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1KVT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1LRJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1LRL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1KVQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1KVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 2UDP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1UDC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1NAI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1UDA Ki = 1.4 mM UFG C15 H23 F N2 O16 P2 C1=CN(C(=O....
11 1KVU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1A9Y - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 1LRK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1A9Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 1NAH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1UDB Ki = 1.2 mM UFG C15 H23 F N2 O16 P2 C1=CN(C(=O....
17 1KVR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 1I3L - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1I3M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
20 1I3K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1EK5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 1HZJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 1EK6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
24 1I3N - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 6K0H - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
26 6K0I - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
27 6K0G - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 1GY8 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 244
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 ADP MG 0.584906 0.957747
22 A2D 0.576923 0.958333
23 ADP 0.575472 0.931507
24 NGD 0.574803 0.922078
25 BA3 0.566038 0.958333
26 M33 0.564815 0.918919
27 ADP PO3 0.563636 0.957747
28 ATP MG 0.563636 0.957747
29 AP5 0.560748 0.958333
30 B4P 0.560748 0.958333
31 AT4 0.555556 0.894737
32 AN2 0.555556 0.918919
33 GAP 0.553571 0.932432
34 OOB 0.551724 0.972222
35 CA0 0.550459 0.932432
36 9JJ 0.546053 0.898734
37 ACP 0.545455 0.906667
38 HEJ 0.545455 0.931507
39 KG4 0.545455 0.932432
40 ATP 0.545455 0.931507
41 DQV 0.544 0.972222
42 ALF ADP 0.54386 0.883117
43 ADP ALF 0.54386 0.883117
44 DAL AMP 0.543103 0.945205
45 8LQ 0.543103 0.92
46 AQP 0.540541 0.931507
47 AR6 0.540541 0.931507
48 5FA 0.540541 0.931507
49 APR 0.540541 0.931507
50 VO4 ADP 0.53913 0.945205
51 ADP VO4 0.53913 0.945205
52 AGS 0.535714 0.883117
53 AD9 0.535714 0.906667
54 SAP 0.535714 0.883117
55 WAQ 0.533333 0.896104
56 ABM 0.53271 0.905405
57 45A 0.53271 0.905405
58 00A 0.529412 0.921053
59 DLL 0.529412 0.972222
60 ACQ 0.526316 0.906667
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 OAD 0.525 0.932432
64 ADX 0.522523 0.839506
65 8LE 0.521739 0.907895
66 5AL 0.521739 0.945205
67 A1R 0.521008 0.871795
68 9SN 0.520325 0.909091
69 AMP 0.518868 0.930556
70 A 0.518868 0.930556
71 50T 0.517857 0.893333
72 ATF 0.517241 0.894737
73 3OD 0.516393 0.932432
74 1ZZ 0.516393 0.851852
75 SON 0.513514 0.92
76 PRX 0.513274 0.881579
77 SRP 0.512821 0.92
78 8LH 0.512821 0.92
79 6YZ 0.512821 0.906667
80 ADP BMA 0.512397 0.932432
81 9X8 0.512397 0.883117
82 3UK 0.512397 0.958904
83 MYR AMP 0.512195 0.851852
84 NAJ PZO 0.510949 0.909091
85 NMN 0.509434 0.875
86 HQG 0.508475 0.918919
87 A3R 0.508333 0.871795
88 B5V 0.508197 0.945946
89 AMP DBH 0.507937 0.906667
90 A22 0.504202 0.945205
91 ATP A A A 0.504 0.971831
92 B5M 0.504 0.933333
93 FA5 0.504 0.945946
94 ATP A 0.504 0.971831
95 8QN 0.5 0.945205
96 NAX 0.496183 0.886076
97 TYR AMP 0.496063 0.933333
98 PR8 0.495935 0.8625
99 ADQ 0.495868 0.932432
100 PAJ 0.495868 0.873418
101 4AD 0.495868 0.933333
102 AMO 0.495868 0.92
103 APC MG 0.495652 0.931507
104 AP2 0.495495 0.894737
105 A12 0.495495 0.894737
106 AHZ 0.492308 0.851852
107 YAP 0.492063 0.933333
108 FYA 0.491935 0.918919
109 AHX 0.491803 0.884615
110 4UU 0.488372 0.933333
111 5SV 0.487603 0.8375
112 T99 0.487179 0.894737
113 TAT 0.487179 0.894737
114 APC 0.486957 0.894737
115 SRA 0.486239 0.881579
116 NAI 0.484848 0.921053
117 6V0 0.484848 0.909091
118 GTA 0.484615 0.898734
119 LAD 0.483871 0.873418
120 A A 0.483871 0.958333
121 AU1 0.482456 0.906667
122 F2R 0.481752 0.831325
123 TXE 0.481203 0.921053
124 AF3 ADP 3PG 0.481203 0.873418
125 OMR 0.481203 0.841463
126 LAQ 0.480916 0.851852
127 G3A 0.48062 0.909091
128 B5Y 0.480315 0.933333
129 TXA 0.48 0.92
130 BIS 0.48 0.871795
131 NB8 0.48 0.884615
132 ME8 0.48 0.851852
133 PTJ 0.48 0.884615
134 139 0.477941 0.886076
135 LPA AMP 0.477273 0.851852
136 ARG AMP 0.476923 0.841463
137 AR6 AR6 0.476923 0.958333
138 G5P 0.476923 0.909091
139 AFH 0.476923 0.873418
140 25L 0.47619 0.945205
141 NAJ PYZ 0.475524 0.864198
142 25A 0.47541 0.958333
143 9ZA 0.47541 0.896104
144 9ZD 0.47541 0.896104
145 OZV 0.47541 0.931507
146 DZD 0.47482 0.897436
147 TXD 0.473684 0.921053
148 4UV 0.472868 0.933333
149 TYM 0.470149 0.945946
150 ADV 0.470085 0.894737
151 RBY 0.470085 0.894737
152 4TA 0.467626 0.864198
153 48N 0.466165 0.884615
154 XAH 0.465116 0.851852
155 4UW 0.462687 0.897436
156 M24 0.461538 0.886076
157 80F 0.460993 0.853659
158 IOT 0.459854 0.821429
159 T5A 0.456522 0.853659
160 EAD 0.455782 0.886076
161 MAP 0.455285 0.883117
162 GA7 0.454545 0.894737
163 BT5 0.453901 0.821429
164 A4P 0.452555 0.833333
165 UP5 0.451852 0.933333
166 PAP 0.445378 0.917808
167 4TC 0.445255 0.909091
168 AP0 0.445255 0.884615
169 YLP 0.444444 0.831325
170 P1H 0.443709 0.864198
171 AOC 0.442478 0.810811
172 Z5A 0.439189 0.833333
173 LMS 0.4375 0.817073
174 2A5 0.436975 0.857143
175 A G 0.43662 0.921053
176 COD 0.43662 0.802326
177 G A A A 0.43662 0.909091
178 ADJ 0.435714 0.841463
179 YLB 0.434783 0.831325
180 YLC 0.434783 0.851852
181 U A G G 0.433566 0.921053
182 ATR 0.433333 0.90411
183 7MD 0.432836 0.851852
184 8X1 0.432 0.764045
185 G5A 0.429752 0.790698
186 PO4 PO4 A A A A PO4 0.429688 0.943662
187 TAD 0.42963 0.873418
188 5AS 0.42735 0.770115
189 BTX 0.426573 0.831325
190 YLA 0.425532 0.831325
191 DSZ 0.425197 0.790698
192 NCN 0.424779 0.805556
193 UPA 0.42446 0.921053
194 8PZ 0.424242 0.811765
195 VMS 0.424 0.8
196 54H 0.424 0.8
197 9K8 0.423077 0.744444
198 N0B 0.422819 0.853659
199 6AD 0.422764 0.85
200 AYB 0.422535 0.821429
201 7D3 0.422414 0.844156
202 YLY 0.421769 0.821429
203 TSB 0.420635 0.809524
204 ODP 0.41958 0.922078
205 AV2 0.419355 0.855263
206 A5A 0.419355 0.819277
207 FB0 0.419355 0.775281
208 NNR 0.419048 0.739726
209 A A A 0.418605 0.918919
210 U A 0.417808 0.946667
211 649 0.417266 0.775281
212 NMN AMP PO4 0.416667 0.933333
213 H1Q 0.416667 0.917808
214 SSA 0.416 0.790698
215 P5A 0.415385 0.755556
216 LSS 0.414062 0.772727
217 A2R 0.412698 0.918919
218 52H 0.412698 0.790698
219 JB6 0.412214 0.896104
220 5N5 0.411215 0.783784
221 YSA 0.410448 0.811765
222 B1U 0.410448 0.786517
223 53H 0.409449 0.790698
224 5CA 0.409449 0.790698
225 ITT 0.408333 0.878378
226 7D4 0.408333 0.844156
227 NA7 0.407692 0.894737
228 LEU LMS 0.407692 0.784091
229 5CD 0.407407 0.794521
230 0WD 0.406897 0.909091
231 A3P 0.40678 0.930556
232 JSQ 0.406504 0.883117
233 HFD 0.406504 0.883117
234 AVV 0.40625 0.860759
235 RAB 0.40566 0.808219
236 ADN 0.40566 0.808219
237 XYA 0.40566 0.808219
238 FDA 0.405063 0.823529
239 GSU 0.40458 0.790698
240 7MC 0.404255 0.831325
241 NSS 0.403101 0.811765
242 6FA 0.402516 0.853659
243 NVA LMS 0.4 0.784091
244 PPS 0.4 0.817073
Ligand no: 2; Ligand: UPG; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 GDU 1 1
2 UFM 1 1
3 UPG 1 1
4 GUD 1 1
5 USQ 0.8 0.846154
6 UFG 0.797619 0.943662
7 U2F 0.797619 0.943662
8 UPF 0.797619 0.943662
9 UD1 0.73913 0.985294
10 UD2 0.73913 0.985294
11 UGB 0.738636 0.985075
12 UGA 0.738636 0.985075
13 UDP 0.717949 0.941176
14 UAD 0.715909 0.970588
15 UDX 0.715909 0.970588
16 UTP 0.7125 0.941176
17 U5F 0.703704 0.941176
18 IUG 0.693878 0.835443
19 G3N 0.692308 0.942857
20 C5G 0.688889 0.943662
21 URM 0.681818 0.956522
22 660 0.681818 0.956522
23 UPU 0.670588 0.970149
24 EPZ 0.650485 0.971014
25 3UC 0.648936 0.943662
26 UNP 0.647059 0.914286
27 EEB 0.644231 0.957143
28 EPU 0.644231 0.957143
29 U5P 0.641026 0.926471
30 U 0.641026 0.926471
31 HP7 0.636364 0.970588
32 UD7 0.636364 0.956522
33 2GW 0.632653 0.957143
34 MJZ 0.63 0.942857
35 UD4 0.623762 0.942857
36 F5P 0.623762 0.942857
37 F5G 0.623762 0.956522
38 UPP 0.615385 0.942029
39 UDH 0.615385 0.866667
40 UDZ 0.615385 0.88
41 UMA 0.598214 0.971014
42 44P 0.597561 0.901408
43 UDM 0.59596 0.942857
44 12V 0.592233 0.929577
45 HWU 0.592233 0.929577
46 1GW 0.590476 0.917808
47 2KH 0.586207 0.914286
48 Y6W 0.585106 0.916667
49 UDP UDP 0.576471 0.911765
50 U20 0.567797 0.858974
51 U21 0.567797 0.858974
52 U22 0.567797 0.8375
53 URI 0.552632 0.865672
54 CJB 0.551282 0.850746
55 UP5 0.527273 0.855263
56 UAG 0.523438 0.917808
57 2QR 0.520325 0.848101
58 DAU 0.519608 0.891892
59 UA3 0.511905 0.911765
60 U3P 0.511905 0.911765
61 CSQ 0.504762 0.878378
62 CSV 0.504762 0.878378
63 4TC 0.504425 0.833333
64 U U 0.5 0.927536
65 4RA 0.492308 0.857143
66 UD0 0.484848 0.846154
67 PUP 0.480392 0.887324
68 UML 0.478571 0.858974
69 U2P 0.476744 0.926471
70 CXY 0.471154 0.916667
71 GDC 0.463636 0.8
72 GDD 0.463636 0.8
73 GKE 0.463636 0.8
74 A U 0.461538 0.831169
75 HF4 0.447917 0.888889
76 CTP 0.447917 0.888889
77 CDP 0.446809 0.888889
78 ADQ 0.443396 0.828947
79 DKX 0.44186 0.774648
80 G U 0.441667 0.790123
81 U2S 0.43956 0.77027
82 UMF 0.438202 0.833333
83 LSU 0.436893 0.72093
84 U4S 0.433333 0.733333
85 DUT 0.43299 0.861111
86 U3S 0.423913 0.756757
87 YSU 0.422018 0.75
88 5GW 0.421569 0.915493
89 DUD 0.421053 0.861111
90 5FU 0.417582 0.863014
91 C2G 0.417476 0.902778
92 UPA 0.416667 0.868421
93 7XL 0.415842 0.890411
94 0RC 0.415842 0.866667
95 U1S 0.415842 0.776316
96 U U U U 0.413462 0.913043
97 2TU 0.411765 0.777778
98 UTP U U U 0.409524 0.897059
99 139 0.406504 0.835443
100 APU 0.401639 0.831169
101 PMP UD1 0.40146 0.835443
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UDB; Ligand: UFG; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1udb.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 1UAY ADN 11.157
2 1SB8 UD2 44.0828
Pocket No.: 2; Query (leader) PDB : 1UDB; Ligand: UFG; 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: 1udb.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1UDB; Ligand: NAD; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 1udb.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 1UAY ADN 11.157
2 1SB8 UD2 44.0828
Pocket No.: 4; Query (leader) PDB : 1UDB; Ligand: NAD; 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: 1udb.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
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