Receptor
PDB id Resolution Class Description Source Keywords
5A05 1.9 Å EC: 1.1.99.- CRYSTAL STRUCTURE OF ALDOSE-ALDOSE OXIDOREDUCTASE FROM CAULOBACTER CRESCENTUS COMPLEXED WITH MALTOTRIOSE CAULOBACTER CRESCENTUS CB15 OXIDOREDUCTASE
Ref.: STRUCTURE AND FUNCTION OF CAULOBACTER CRESCENTUS AL ALDOSE OXIDOREDUCTASE. BIOCHEM.J. V. 472 297 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP D:1340;
C:1340;
E:1340;
F:1340;
A:1340;
B:1340;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
MLI F:1341;
B:1341;
B:1342;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
GLC BGC GLC E:1341;
C:1341;
A:1341;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
504.438 n/a O(C1C...
GLC GLC BGC D:1341;
Valid;
none;
submit data
504.438 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A04 1.7 Å EC: 1.1.99.- CRYSTAL STRUCTURE OF ALDOSE-ALDOSE OXIDOREDUCTASE FROM CAULOBACTER CRESCENTUS COMPLEXED WITH GLUCOSE CAULOBACTER CRESCENTUS CB15 OXIDOREDUCTASE
Ref.: STRUCTURE AND FUNCTION OF CAULOBACTER CRESCENTUS AL ALDOSE OXIDOREDUCTASE. BIOCHEM.J. V. 472 297 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5A02 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 5A05 - GLC BGC GLC n/a n/a
3 5A04 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 5A06 - SOR C6 H14 O6 C([C@@H]([....
5 5A03 - XYP C5 H10 O5 C1[C@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5A02 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 5A05 - GLC BGC GLC n/a n/a
3 5A04 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 5A06 - SOR C6 H14 O6 C([C@@H]([....
5 5A03 - XYP C5 H10 O5 C1[C@H]([C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1RYE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 1RYD - GLC C6 H12 O6 C([C@@H]1[....
3 5A02 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 5A05 - GLC BGC GLC n/a n/a
5 5A04 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 5A06 - SOR C6 H14 O6 C([C@@H]([....
7 5A03 - XYP C5 H10 O5 C1[C@H]([C....
8 1H6D - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 1H6C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 1H6A - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Ligand no: 2; Ligand: GLC BGC GLC; Similar ligands found: 322
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC GLC 1 1
2 CE8 1 1
3 BGC GLC GLC GLC 1 1
4 CT3 1 1
5 GLA GAL GLC 1 1
6 MAN MAN BMA BMA BMA BMA 1 1
7 BGC GLC GLC 1 1
8 BGC BGC BGC BGC 1 1
9 GLC BGC BGC BGC BGC BGC 1 1
10 GLC BGC BGC 1 1
11 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
12 BGC GLC GLC GLC GLC 1 1
13 B4G 1 1
14 CEY 1 1
15 GLC GLC BGC 1 1
16 MAN BMA BMA BMA BMA 1 1
17 MLR 1 1
18 GAL GAL GAL 1 1
19 BGC BGC BGC BGC BGC BGC 1 1
20 MAN BMA BMA BMA BMA BMA 1 1
21 GLC BGC BGC BGC 1 1
22 CTT 1 1
23 DXI 1 1
24 CEX 1 1
25 CE5 1 1
26 GLC GLC GLC GLC GLC 1 1
27 BMA MAN BMA 1 1
28 CE6 1 1
29 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
30 GLA GAL BGC 1 1
31 BMA BMA BMA 1 1
32 MTT 1 1
33 MAN BMA BMA 1 1
34 GLC GAL GAL 1 1
35 BGC BGC BGC 1 1
36 BGC BGC BGC BGC BGC 1 1
37 BGC GLC GLC GLC GLC GLC GLC 1 1
38 BGC BGC GLC 1 1
39 BMA BMA BMA BMA BMA BMA 1 1
40 BMA BMA BMA BMA BMA 1 1
41 CTR 1 1
42 GLC BGC BGC BGC BGC 1 1
43 BGC BGC BGC GLC 1 1
44 MT7 1 1
45 LBT 0.909091 1
46 BMA GAL 0.909091 1
47 GLA GLA 0.909091 1
48 CBI 0.909091 1
49 LAT 0.909091 1
50 BGC GAL 0.909091 1
51 BGC BMA 0.909091 1
52 GLC GAL 0.909091 1
53 MAL 0.909091 1
54 GLA GAL 0.909091 1
55 B2G 0.909091 1
56 GAL BGC 0.909091 1
57 CBK 0.909091 1
58 MAB 0.909091 1
59 N9S 0.909091 1
60 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
61 LAT GLA 0.765957 1
62 BMA BMA GLA BMA BMA 0.758621 1
63 GLA GAL GAL 0.754717 1
64 GLC GLC GLC BGC 0.741379 1
65 BMA BMA BMA BMA 0.672414 0.941176
66 MMA MAN 0.653846 0.942857
67 DR5 0.653846 0.942857
68 NGA GAL BGC 0.650794 0.733333
69 GLA EGA 0.648148 0.942857
70 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
71 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
72 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
73 XYT 0.637931 0.767442
74 ABD 0.637681 0.75
75 GAL NGA GLA BGC GAL 0.628571 0.733333
76 GLC GLC XYP 0.622951 1
77 GLA GAL BGC 5VQ 0.62069 0.891892
78 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
79 BGC BGC XYS BGC 0.61194 0.942857
80 MAL EDO 0.607143 0.942857
81 U63 0.6 0.891892
82 BGC BGC BGC XYS GAL 0.6 0.942857
83 NGA GLA GAL BGC 0.591549 0.733333
84 GLA GAL GLC NBU 0.590164 0.846154
85 M3M 0.584906 1
86 LB2 0.584906 1
87 NGR 0.584906 1
88 MAN GLC 0.584906 1
89 BGC BGC BGC FRU 0.580645 0.868421
90 LAT NAG GAL 0.577465 0.733333
91 GLC GAL NAG GAL 0.577465 0.733333
92 BGC GLA GAL FUC 0.573529 0.970588
93 G2I 0.571429 0.767442
94 LAT FUC 0.571429 0.970588
95 GAL FUC 0.571429 0.941176
96 BGC GAL NAG GAL 0.571429 0.733333
97 OXZ BGC BGC 0.571429 0.6875
98 GAL NAG GAL GLC 0.571429 0.733333
99 BGC GAL FUC 0.571429 0.970588
100 FUC GAL GLC 0.571429 0.970588
101 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.733333
102 G3I 0.571429 0.767442
103 GLC GAL FUC 0.571429 0.970588
104 8B7 0.571429 0.970588
105 2M4 0.566038 1
106 BQZ 0.56 0.909091
107 GLC GLC XYS 0.553846 0.970588
108 SOR GLC GLC GLC 0.545455 0.970588
109 GLO GLC GLC GLC 0.545455 0.970588
110 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
111 LAG 0.545455 0.6
112 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
113 GLC GLC DAF BGC 0.54321 0.702128
114 GLC GLC AGL HMC GLC 0.54321 0.702128
115 ARE 0.54321 0.733333
116 ACR GLC GLC GLC 0.54321 0.702128
117 GLC GLC ACI G6D GLC GLC 0.54321 0.702128
118 AAO 0.54321 0.733333
119 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
120 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
121 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
122 GAL NDG 0.540984 0.733333
123 NLC 0.540984 0.733333
124 5GO 0.540984 0.66
125 NDG GAL 0.540984 0.733333
126 GAL BGC BGC XYS 0.536232 0.942857
127 BGC BGC BGC GLC BGC BGC 0.534483 1
128 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
129 DEL 0.534483 0.970588
130 MVP 0.533333 0.733333
131 SGA BGC 0.532258 0.66
132 TRE 0.531915 1
133 BGC BGC 0.526316 0.914286
134 BMA BMA 0.526316 0.914286
135 LMT 0.523077 0.785714
136 LMU 0.523077 0.785714
137 UMQ 0.523077 0.785714
138 DMU 0.523077 0.785714
139 NAG GAL BGC 0.521127 0.733333
140 GLC ACI GLD GLC 0.519481 0.733333
141 GLC G6D ACI GLC 0.519481 0.733333
142 GLC G6D ADH GLC 0.519481 0.733333
143 GLC ACI G6D BGC 0.519481 0.733333
144 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
145 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
146 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
147 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
148 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
149 BMA MAN MAN MAN 0.516129 1
150 FUC BGC GAL 0.515625 0.970588
151 SOR GLC GLC 0.515152 0.970588
152 RCB 0.514286 0.622642
153 GAL BGC NAG GAL 0.513889 0.733333
154 GLA MBG 0.509091 0.942857
155 ACI GLD GLC GAL 0.506667 0.733333
156 DAF GLC GLC 0.506667 0.733333
157 DAF BGC GLC 0.506667 0.733333
158 6UZ 0.5 0.846154
159 TXT 0.5 0.767442
160 GAC 0.5 0.767442
161 BMA BMA MAN 0.5 1
162 MAN MAN BMA 0.5 1
163 GLC ACI GLD GAL 0.493827 0.702128
164 GLC ACI G6D GLC 0.493827 0.702128
165 QV4 0.493827 0.733333
166 GLC GLC GLC PO4 SGC GLC 0.487805 0.66
167 NPJ 0.485714 0.622642
168 MAN BMA MAN 0.484375 1
169 ACR 0.481013 0.733333
170 QPS 0.481013 0.733333
171 4MU BGC BGC BGC BGC 0.480519 0.767442
172 GAL NAG MAN 0.478873 0.733333
173 DOM 0.474576 0.942857
174 GLO GLC GLC 0.472222 0.942857
175 GLA GAL NAG 0.471429 0.733333
176 10M 0.471429 0.733333
177 MAN BMA NAG 0.471429 0.733333
178 GAL GAL SO4 0.469697 0.66
179 8VZ 0.46875 0.673469
180 FMO 0.467742 0.868421
181 4MU BGC BGC 0.467532 0.767442
182 BGC BGC SGC MGL 0.465753 0.868421
183 MGL SGC GLC GLC 0.465753 0.868421
184 CM5 0.465753 0.891892
185 MGL SGC BGC BGC 0.465753 0.868421
186 ACR GLC 0.4625 0.702128
187 ACR GLC GLC GLC GLC 0.4625 0.702128
188 NAG GAL GAL NAG GAL 0.460526 0.6875
189 CGC 0.460317 0.941176
190 MA4 0.459459 0.891892
191 5QP 0.459016 0.885714
192 ACI G6D GLC ACI G6D BGC 0.457831 0.702128
193 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.702128
194 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.702128
195 AC1 GLC AC1 BGC 0.457831 0.702128
196 DAF GLC DAF GLC GLC 0.457831 0.702128
197 ACI GLD GLC ACI G6D BGC 0.457831 0.702128
198 M13 0.457627 0.942857
199 MDM 0.457627 0.942857
200 GAL MBG 0.457627 0.942857
201 RZM 0.457627 0.688889
202 LSE 0.457143 0.6875
203 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
204 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.653061
205 GTM BGC BGC 0.450704 0.868421
206 MAN MAN MAN MAN 0.449275 1
207 MAN MAN BMA MAN 0.449275 1
208 ACG 0.448276 0.695652
209 NAG BMA 0.447761 0.653061
210 FUC GAL NAG GAL BGC 0.447059 0.717391
211 GAL GLC NAG GAL FUC 0.447059 0.717391
212 GLC NAG GAL GAL FUC 0.447059 0.717391
213 GAL A2G 0.446154 0.733333
214 A2G GAL 0.446154 0.733333
215 GAL NGA 0.446154 0.733333
216 BMA MAN MAN MAN MAN 0.444444 1
217 MAN BMA MAN MAN MAN 0.442857 1
218 M5S 0.442857 1
219 NAG GAL GAL NAG 0.441558 0.6875
220 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
221 MAN MAN MAN GLC 0.441176 1
222 GLA GLC 0.440678 1
223 BGC GLA 0.440678 1
224 MAN BMA 0.440678 1
225 BGC GLC 0.440678 1
226 GLA BGC 0.440678 1
227 MAN MAN 0.440678 1
228 GLC BGC 0.440678 1
229 BMA MAN 0.440678 1
230 LAK 0.440678 1
231 GAL GAL 0.440678 1
232 BMA GLA 0.440678 1
233 GLA BMA 0.440678 1
234 GAL GLC 0.440678 1
235 MLB 0.440678 1
236 GLC GLC 0.440678 1
237 DAF GLC 0.44 0.733333
238 DAF BGC 0.44 0.733333
239 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
240 TM6 0.438356 0.916667
241 ABL 0.4375 0.702128
242 FRU GAL 0.435484 0.842105
243 BMA FRU 0.435484 0.842105
244 FUC GAL GLA 0.432836 0.970588
245 GLA GAL FUC 0.432836 0.970588
246 GLA GLA FUC 0.432836 0.970588
247 GAL GAL FUC 0.432836 0.970588
248 FUC GLA GLA 0.432836 0.970588
249 BMA IFM 0.428571 0.711111
250 A2G GAL BGC FUC 0.428571 0.717391
251 BGC OXZ 0.428571 0.666667
252 IFM BGC 0.428571 0.711111
253 VAM 0.428571 0.868421
254 IFM BMA 0.428571 0.711111
255 GLF B8D 0.428571 0.775
256 9MR 0.428571 0.744186
257 ISX 0.428571 0.761905
258 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
259 7SA 0.426966 0.702128
260 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
261 MAN MAN MAN BMA MAN 0.426667 1
262 GLC GLC GLC GLC GLC BGC 0.42623 1
263 BMA MAN MAN 0.42623 1
264 GLC GLC GLC 0.42623 1
265 MAN MAN MAN 0.42623 1
266 GLC GLC GLC GLC BGC 0.42623 1
267 NOJ GLC 0.421875 0.695652
268 GLC DMJ 0.421875 0.695652
269 NOY BGC 0.421875 0.702128
270 MAN MNM 0.421875 0.702128
271 PA1 GCS 0.419355 0.767442
272 GCS GCS 0.419355 0.767442
273 HMC AGL GLC 0.417722 0.717391
274 3SA 0.417722 0.733333
275 GAL 0.416667 0.848485
276 GXL 0.416667 0.848485
277 ALL 0.416667 0.848485
278 6SA 0.416667 0.733333
279 GLA 0.416667 0.848485
280 GLC 0.416667 0.848485
281 MAN 0.416667 0.848485
282 XZZ BGC BGC 0.416667 0.702128
283 WOO 0.416667 0.848485
284 BMA 0.416667 0.848485
285 BGC 0.416667 0.848485
286 GIV 0.416667 0.848485
287 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.673469
288 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.673469
289 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.673469
290 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.673469
291 GAL NAG GAL 0.415584 0.702128
292 GCS GCS GCS GCS GCS 0.415385 0.767442
293 GCS GCS GCS GCS GCS GCS 0.415385 0.767442
294 GCS GCS GCS 0.415385 0.767442
295 P3M 0.414286 0.767442
296 MAN DGO 0.412698 0.914286
297 AGL GLC HMC AGL GLC BGC 0.411111 0.653061
298 NAG NDG BMA 0.410256 0.634615
299 NAG NAG BMA 0.410256 0.634615
300 T6P 0.409836 0.767442
301 GDQ GLC 0.409091 0.666667
302 MAN G63 0.409091 0.653061
303 FUC BGC GAL NAG GAL 0.409091 0.717391
304 AMG 0.403846 0.857143
305 GYP 0.403846 0.857143
306 MMA 0.403846 0.857143
307 MBG 0.403846 0.857143
308 MAN 7D1 0.403226 0.888889
309 GAL MGC 0.402985 0.702128
310 BGC BGC XYS BGC XYS GAL 0.4 0.916667
311 Z6J 0.4 0.742857
312 RIB 0.4 0.742857
313 FUC NDG GAL 0.4 0.717391
314 A2G MBG 0.4 0.702128
315 A2G GAL NAG FUC GAL GLC 0.4 0.673469
316 AHR 0.4 0.742857
317 GLC GAL NAG GAL FUC A2G 0.4 0.673469
318 MAN MAN MAN MAN MAN MAN MAN 0.4 1
319 GAL NDG FUC 0.4 0.717391
320 FUB 0.4 0.742857
321 32O 0.4 0.742857
322 MBG A2G 0.4 0.702128
Ligand no: 3; Ligand: GLC GLC BGC; Similar ligands found: 322
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC GLC 1 1
2 CE8 1 1
3 BGC GLC GLC GLC 1 1
4 CT3 1 1
5 GLA GAL GLC 1 1
6 MAN MAN BMA BMA BMA BMA 1 1
7 BGC GLC GLC 1 1
8 BGC BGC BGC BGC 1 1
9 GLC BGC BGC BGC BGC BGC 1 1
10 GLC BGC BGC 1 1
11 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
12 BGC GLC GLC GLC GLC 1 1
13 B4G 1 1
14 CEY 1 1
15 GLC GLC BGC 1 1
16 MAN BMA BMA BMA BMA 1 1
17 MLR 1 1
18 GAL GAL GAL 1 1
19 BGC BGC BGC BGC BGC BGC 1 1
20 MAN BMA BMA BMA BMA BMA 1 1
21 GLC BGC BGC BGC 1 1
22 CTT 1 1
23 DXI 1 1
24 CEX 1 1
25 CE5 1 1
26 GLC GLC GLC GLC GLC 1 1
27 BMA MAN BMA 1 1
28 CE6 1 1
29 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
30 GLA GAL BGC 1 1
31 BMA BMA BMA 1 1
32 MTT 1 1
33 MAN BMA BMA 1 1
34 GLC GAL GAL 1 1
35 BGC BGC BGC 1 1
36 BGC BGC BGC BGC BGC 1 1
37 BGC GLC GLC GLC GLC GLC GLC 1 1
38 BGC BGC GLC 1 1
39 BMA BMA BMA BMA BMA BMA 1 1
40 BMA BMA BMA BMA BMA 1 1
41 CTR 1 1
42 GLC BGC BGC BGC BGC 1 1
43 BGC BGC BGC GLC 1 1
44 MT7 1 1
45 LBT 0.909091 1
46 BMA GAL 0.909091 1
47 GLA GLA 0.909091 1
48 CBI 0.909091 1
49 LAT 0.909091 1
50 BGC GAL 0.909091 1
51 BGC BMA 0.909091 1
52 GLC GAL 0.909091 1
53 MAL 0.909091 1
54 GLA GAL 0.909091 1
55 B2G 0.909091 1
56 GAL BGC 0.909091 1
57 CBK 0.909091 1
58 MAB 0.909091 1
59 N9S 0.909091 1
60 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
61 LAT GLA 0.765957 1
62 BMA BMA GLA BMA BMA 0.758621 1
63 GLA GAL GAL 0.754717 1
64 GLC GLC GLC BGC 0.741379 1
65 BMA BMA BMA BMA 0.672414 0.941176
66 MMA MAN 0.653846 0.942857
67 DR5 0.653846 0.942857
68 NGA GAL BGC 0.650794 0.733333
69 GLA EGA 0.648148 0.942857
70 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
71 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
72 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
73 XYT 0.637931 0.767442
74 ABD 0.637681 0.75
75 GAL NGA GLA BGC GAL 0.628571 0.733333
76 GLC GLC XYP 0.622951 1
77 GLA GAL BGC 5VQ 0.62069 0.891892
78 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
79 BGC BGC XYS BGC 0.61194 0.942857
80 MAL EDO 0.607143 0.942857
81 U63 0.6 0.891892
82 BGC BGC BGC XYS GAL 0.6 0.942857
83 NGA GLA GAL BGC 0.591549 0.733333
84 GLA GAL GLC NBU 0.590164 0.846154
85 M3M 0.584906 1
86 LB2 0.584906 1
87 NGR 0.584906 1
88 MAN GLC 0.584906 1
89 BGC BGC BGC FRU 0.580645 0.868421
90 LAT NAG GAL 0.577465 0.733333
91 GLC GAL NAG GAL 0.577465 0.733333
92 BGC GLA GAL FUC 0.573529 0.970588
93 G2I 0.571429 0.767442
94 LAT FUC 0.571429 0.970588
95 GAL FUC 0.571429 0.941176
96 BGC GAL NAG GAL 0.571429 0.733333
97 OXZ BGC BGC 0.571429 0.6875
98 GAL NAG GAL GLC 0.571429 0.733333
99 BGC GAL FUC 0.571429 0.970588
100 FUC GAL GLC 0.571429 0.970588
101 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.733333
102 G3I 0.571429 0.767442
103 GLC GAL FUC 0.571429 0.970588
104 8B7 0.571429 0.970588
105 2M4 0.566038 1
106 BQZ 0.56 0.909091
107 GLC GLC XYS 0.553846 0.970588
108 SOR GLC GLC GLC 0.545455 0.970588
109 GLO GLC GLC GLC 0.545455 0.970588
110 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
111 LAG 0.545455 0.6
112 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
113 GLC GLC DAF BGC 0.54321 0.702128
114 GLC GLC AGL HMC GLC 0.54321 0.702128
115 ARE 0.54321 0.733333
116 ACR GLC GLC GLC 0.54321 0.702128
117 GLC GLC ACI G6D GLC GLC 0.54321 0.702128
118 AAO 0.54321 0.733333
119 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
120 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
121 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
122 GAL NDG 0.540984 0.733333
123 NLC 0.540984 0.733333
124 5GO 0.540984 0.66
125 NDG GAL 0.540984 0.733333
126 GAL BGC BGC XYS 0.536232 0.942857
127 BGC BGC BGC GLC BGC BGC 0.534483 1
128 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
129 DEL 0.534483 0.970588
130 MVP 0.533333 0.733333
131 SGA BGC 0.532258 0.66
132 TRE 0.531915 1
133 BGC BGC 0.526316 0.914286
134 BMA BMA 0.526316 0.914286
135 LMT 0.523077 0.785714
136 LMU 0.523077 0.785714
137 UMQ 0.523077 0.785714
138 DMU 0.523077 0.785714
139 NAG GAL BGC 0.521127 0.733333
140 GLC ACI GLD GLC 0.519481 0.733333
141 GLC G6D ACI GLC 0.519481 0.733333
142 GLC G6D ADH GLC 0.519481 0.733333
143 GLC ACI G6D BGC 0.519481 0.733333
144 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
145 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
146 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
147 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
148 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
149 BMA MAN MAN MAN 0.516129 1
150 FUC BGC GAL 0.515625 0.970588
151 SOR GLC GLC 0.515152 0.970588
152 RCB 0.514286 0.622642
153 GAL BGC NAG GAL 0.513889 0.733333
154 GLA MBG 0.509091 0.942857
155 ACI GLD GLC GAL 0.506667 0.733333
156 DAF GLC GLC 0.506667 0.733333
157 DAF BGC GLC 0.506667 0.733333
158 6UZ 0.5 0.846154
159 TXT 0.5 0.767442
160 GAC 0.5 0.767442
161 BMA BMA MAN 0.5 1
162 MAN MAN BMA 0.5 1
163 GLC ACI GLD GAL 0.493827 0.702128
164 GLC ACI G6D GLC 0.493827 0.702128
165 QV4 0.493827 0.733333
166 GLC GLC GLC PO4 SGC GLC 0.487805 0.66
167 NPJ 0.485714 0.622642
168 MAN BMA MAN 0.484375 1
169 ACR 0.481013 0.733333
170 QPS 0.481013 0.733333
171 4MU BGC BGC BGC BGC 0.480519 0.767442
172 GAL NAG MAN 0.478873 0.733333
173 DOM 0.474576 0.942857
174 GLO GLC GLC 0.472222 0.942857
175 GLA GAL NAG 0.471429 0.733333
176 10M 0.471429 0.733333
177 MAN BMA NAG 0.471429 0.733333
178 GAL GAL SO4 0.469697 0.66
179 8VZ 0.46875 0.673469
180 FMO 0.467742 0.868421
181 4MU BGC BGC 0.467532 0.767442
182 BGC BGC SGC MGL 0.465753 0.868421
183 MGL SGC GLC GLC 0.465753 0.868421
184 CM5 0.465753 0.891892
185 MGL SGC BGC BGC 0.465753 0.868421
186 ACR GLC 0.4625 0.702128
187 ACR GLC GLC GLC GLC 0.4625 0.702128
188 NAG GAL GAL NAG GAL 0.460526 0.6875
189 CGC 0.460317 0.941176
190 MA4 0.459459 0.891892
191 5QP 0.459016 0.885714
192 ACI G6D GLC ACI G6D BGC 0.457831 0.702128
193 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.702128
194 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.702128
195 AC1 GLC AC1 BGC 0.457831 0.702128
196 DAF GLC DAF GLC GLC 0.457831 0.702128
197 ACI GLD GLC ACI G6D BGC 0.457831 0.702128
198 M13 0.457627 0.942857
199 MDM 0.457627 0.942857
200 GAL MBG 0.457627 0.942857
201 RZM 0.457627 0.688889
202 LSE 0.457143 0.6875
203 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
204 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.653061
205 GTM BGC BGC 0.450704 0.868421
206 MAN MAN MAN MAN 0.449275 1
207 MAN MAN BMA MAN 0.449275 1
208 ACG 0.448276 0.695652
209 NAG BMA 0.447761 0.653061
210 FUC GAL NAG GAL BGC 0.447059 0.717391
211 GAL GLC NAG GAL FUC 0.447059 0.717391
212 GLC NAG GAL GAL FUC 0.447059 0.717391
213 GAL A2G 0.446154 0.733333
214 A2G GAL 0.446154 0.733333
215 GAL NGA 0.446154 0.733333
216 BMA MAN MAN MAN MAN 0.444444 1
217 MAN BMA MAN MAN MAN 0.442857 1
218 M5S 0.442857 1
219 NAG GAL GAL NAG 0.441558 0.6875
220 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
221 MAN MAN MAN GLC 0.441176 1
222 GLA GLC 0.440678 1
223 BGC GLA 0.440678 1
224 MAN BMA 0.440678 1
225 BGC GLC 0.440678 1
226 GLA BGC 0.440678 1
227 MAN MAN 0.440678 1
228 GLC BGC 0.440678 1
229 BMA MAN 0.440678 1
230 LAK 0.440678 1
231 GAL GAL 0.440678 1
232 BMA GLA 0.440678 1
233 GLA BMA 0.440678 1
234 GAL GLC 0.440678 1
235 MLB 0.440678 1
236 GLC GLC 0.440678 1
237 DAF GLC 0.44 0.733333
238 DAF BGC 0.44 0.733333
239 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
240 TM6 0.438356 0.916667
241 ABL 0.4375 0.702128
242 FRU GAL 0.435484 0.842105
243 BMA FRU 0.435484 0.842105
244 FUC GAL GLA 0.432836 0.970588
245 GLA GAL FUC 0.432836 0.970588
246 GLA GLA FUC 0.432836 0.970588
247 GAL GAL FUC 0.432836 0.970588
248 FUC GLA GLA 0.432836 0.970588
249 BMA IFM 0.428571 0.711111
250 A2G GAL BGC FUC 0.428571 0.717391
251 BGC OXZ 0.428571 0.666667
252 IFM BGC 0.428571 0.711111
253 VAM 0.428571 0.868421
254 IFM BMA 0.428571 0.711111
255 GLF B8D 0.428571 0.775
256 9MR 0.428571 0.744186
257 ISX 0.428571 0.761905
258 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
259 7SA 0.426966 0.702128
260 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
261 MAN MAN MAN BMA MAN 0.426667 1
262 GLC GLC GLC GLC GLC BGC 0.42623 1
263 BMA MAN MAN 0.42623 1
264 GLC GLC GLC 0.42623 1
265 MAN MAN MAN 0.42623 1
266 GLC GLC GLC GLC BGC 0.42623 1
267 NOJ GLC 0.421875 0.695652
268 GLC DMJ 0.421875 0.695652
269 NOY BGC 0.421875 0.702128
270 MAN MNM 0.421875 0.702128
271 PA1 GCS 0.419355 0.767442
272 GCS GCS 0.419355 0.767442
273 HMC AGL GLC 0.417722 0.717391
274 3SA 0.417722 0.733333
275 GAL 0.416667 0.848485
276 GXL 0.416667 0.848485
277 ALL 0.416667 0.848485
278 6SA 0.416667 0.733333
279 GLA 0.416667 0.848485
280 GLC 0.416667 0.848485
281 MAN 0.416667 0.848485
282 XZZ BGC BGC 0.416667 0.702128
283 WOO 0.416667 0.848485
284 BMA 0.416667 0.848485
285 BGC 0.416667 0.848485
286 GIV 0.416667 0.848485
287 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.673469
288 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.673469
289 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.673469
290 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.673469
291 GAL NAG GAL 0.415584 0.702128
292 GCS GCS GCS GCS GCS 0.415385 0.767442
293 GCS GCS GCS GCS GCS GCS 0.415385 0.767442
294 GCS GCS GCS 0.415385 0.767442
295 P3M 0.414286 0.767442
296 MAN DGO 0.412698 0.914286
297 AGL GLC HMC AGL GLC BGC 0.411111 0.653061
298 NAG NDG BMA 0.410256 0.634615
299 NAG NAG BMA 0.410256 0.634615
300 T6P 0.409836 0.767442
301 GDQ GLC 0.409091 0.666667
302 MAN G63 0.409091 0.653061
303 FUC BGC GAL NAG GAL 0.409091 0.717391
304 AMG 0.403846 0.857143
305 GYP 0.403846 0.857143
306 MMA 0.403846 0.857143
307 MBG 0.403846 0.857143
308 MAN 7D1 0.403226 0.888889
309 GAL MGC 0.402985 0.702128
310 BGC BGC XYS BGC XYS GAL 0.4 0.916667
311 Z6J 0.4 0.742857
312 RIB 0.4 0.742857
313 FUC NDG GAL 0.4 0.717391
314 A2G MBG 0.4 0.702128
315 A2G GAL NAG FUC GAL GLC 0.4 0.673469
316 AHR 0.4 0.742857
317 GLC GAL NAG GAL FUC A2G 0.4 0.673469
318 MAN MAN MAN MAN MAN MAN MAN 0.4 1
319 GAL NDG FUC 0.4 0.717391
320 FUB 0.4 0.742857
321 32O 0.4 0.742857
322 MBG A2G 0.4 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A04; Ligand: BGC; 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: 5a04.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5A04; Ligand: BGC; 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: 5a04.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5A04; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5a04.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5A04; Ligand: NDP; 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: 5a04.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5A04; Ligand: BGC; 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: 5a04.bio1) has 66 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5A04; Ligand: BGC; 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: 5a04.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5A04; Ligand: BGC; 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: 5a04.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5A04; Ligand: NDP; 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: 5a04.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5A04; Ligand: BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5a04.bio3) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5A04; Ligand: BGC; 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: 5a04.bio3) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5A04; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5a04.bio3) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 5A04; Ligand: BGC; 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: 5a04.bio2) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 5A04; Ligand: BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 5a04.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 5A04; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 5a04.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 5A04; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 5a04.bio2) has 56 residues
No: Leader PDB Ligand Sequence Similarity
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