Receptor
PDB id Resolution Class Description Source Keywords
5FU3 1.61 Å NON-ENZYME: OTHER THE COMPLEXITY OF THE RUMINOCOCCUS FLAVEFACIENS CELLULOSOME REFLECTS AN EXPANSION IN GLYCAN RECOGNITION RUMINOCOCCUS FLAVEFACIENS CELLULOSOME CARBOHYDRATE BINDING MODULE RUMINOCCOCUS FLAVEENDOGLUCANASE CEL5A SUGAR BINDING PROTEIN
Ref.: COMPLEXITY OF THE RUMINOCOCCUS FLAVEFACIENS CELLULO REFLECTS AN EXPANSION IN GLYCAN RECOGNITION. PROC.NATL.ACAD.SCI.USA V. 113 7136 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1508;
Invalid;
none;
submit data
22.99 Na [Na+]
BGC BGC BGC B:1511;
A:1505;
Valid;
Valid;
none;
none;
Ka = 41000 M^-1
504.438 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FU3 1.61 Å NON-ENZYME: OTHER THE COMPLEXITY OF THE RUMINOCOCCUS FLAVEFACIENS CELLULOSOME REFLECTS AN EXPANSION IN GLYCAN RECOGNITION RUMINOCOCCUS FLAVEFACIENS CELLULOSOME CARBOHYDRATE BINDING MODULE RUMINOCCOCUS FLAVEENDOGLUCANASE CEL5A SUGAR BINDING PROTEIN
Ref.: COMPLEXITY OF THE RUMINOCOCCUS FLAVEFACIENS CELLULO REFLECTS AN EXPANSION IN GLYCAN RECOGNITION. PROC.NATL.ACAD.SCI.USA V. 113 7136 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5FU3 Ka = 41000 M^-1 BGC BGC BGC n/a n/a
2 5FU2 Ka = 17000 M^-1 BMA BMA BMA BMA BMA n/a n/a
3 5FU4 - BMA BMA BMA BMA BMA n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5FU3 Ka = 41000 M^-1 BGC BGC BGC n/a n/a
2 5FU2 Ka = 17000 M^-1 BMA BMA BMA BMA BMA n/a n/a
3 5FU4 - BMA BMA BMA BMA BMA n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5FU3 Ka = 41000 M^-1 BGC BGC BGC n/a n/a
2 5FU2 Ka = 17000 M^-1 BMA BMA BMA BMA BMA n/a n/a
3 5FU4 - BMA BMA BMA BMA BMA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC BGC; Similar ligands found: 229
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC 1 1
2 GLC BGC BGC BGC 1 1
3 GLC BGC BGC BGC BGC BGC BGC 1 1
4 BGC BGC BGC BGC BGC 1 1
5 BGC BGC BGC ASO BGC BGC ASO 1 1
6 BGC BGC BGC GLC BGC BGC 1 1
7 MAN GLC 0.888889 1
8 M3M 0.888889 1
9 LB2 0.888889 1
10 BGC BGC GLC 0.754717 1
11 P3M 0.754386 0.767442
12 BMA MAN MAN 0.709091 1
13 GLA GAL GAL 0.709091 1
14 GLA GAL BGC 0.709091 1
15 BGC BGC BGC BGC 0.689655 1
16 BGC BGC BGC BGC BGC BGC BGC BGC 0.689655 1
17 NAG GAL GAL NAG GAL 0.647059 0.6875
18 M13 0.641509 0.942857
19 MDM 0.641509 0.942857
20 GAL MBG 0.641509 0.942857
21 MAN MAN MAN GLC 0.622951 1
22 MAN BMA MAN MAN MAN 0.619048 1
23 M5S 0.619048 1
24 GAL GAL SO4 0.616667 0.702128
25 BMA BMA MAN 0.589286 0.970588
26 2M4 0.584906 1
27 BGC BGC 0.584906 1
28 MAN MAN 0.584906 1
29 GLC GLC GLC GLC 0.580645 1
30 CGC 0.576271 0.941176
31 MAN BMA NAG 0.575758 0.733333
32 GLA GAL NAG 0.575758 0.733333
33 NAG GAL GAL 0.575758 0.733333
34 GAL GLC 0.545455 1
35 BGC GAL 0.545455 1
36 GLA GLA 0.545455 1
37 BMA GAL 0.545455 1
38 GAL BGC 0.545455 1
39 CBK 0.545455 1
40 CBI 0.545455 1
41 BGC BMA 0.545455 1
42 MAB 0.545455 1
43 GLA GAL 0.545455 1
44 BMA BMA 0.545455 1
45 GLC GAL 0.545455 1
46 LBT 0.545455 1
47 LAT 0.545455 1
48 BGC GLC 0.545455 1
49 GLC BGC 0.545455 1
50 MAL 0.545455 1
51 N9S 0.545455 1
52 B2G 0.545455 1
53 MAL MAL 0.545455 0.970588
54 MAN BMA BMA BMA BMA 0.534483 1
55 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.534483 1
56 GAL GAL GAL 0.534483 1
57 GLC GAL GAL 0.534483 1
58 GLC GLC BGC 0.534483 1
59 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.534483 1
60 GLC GLC GLC GLC GLC 0.534483 1
61 GLA GAL GLC 0.534483 1
62 BMA BMA BMA 0.534483 1
63 BGC BGC BGC BGC BGC BGC 0.534483 1
64 CE6 0.534483 1
65 GLC BGC BGC BGC BGC 0.534483 1
66 MLR 0.534483 1
67 BMA MAN BMA 0.534483 1
68 GLC GLC GLC GLC GLC GLC GLC 0.534483 1
69 CEY 0.534483 1
70 GLC BGC BGC 0.534483 1
71 GLC GLC GLC GLC GLC GLC GLC GLC 0.534483 1
72 BGC GLC GLC 0.534483 1
73 B4G 0.534483 1
74 MT7 0.534483 1
75 MAN MAN BMA BMA BMA BMA 0.534483 1
76 BMA BMA BMA BMA BMA 0.534483 1
77 CEX 0.534483 1
78 BMA BMA BMA BMA BMA BMA 0.534483 1
79 BGC GLC GLC GLC GLC GLC GLC 0.534483 1
80 BGC GLC GLC GLC GLC 0.534483 1
81 MTT 0.534483 1
82 CE5 0.534483 1
83 CT3 0.534483 1
84 CE8 0.534483 1
85 CTR 0.534483 1
86 CTT 0.534483 1
87 BGC GLC GLC GLC 0.534483 1
88 DXI 0.534483 1
89 GLC BGC GLC 0.534483 1
90 MAN BMA BMA 0.534483 1
91 GLC GLC BGC GLC GLC GLC GLC 0.534483 1
92 GLC BGC BGC BGC BGC BGC 0.534483 1
93 BGC BGC BGC GLC 0.534483 1
94 MAN MAN MAN MAN 0.530303 1
95 MAN MAN BMA MAN 0.530303 1
96 MAN BMA BMA BMA BMA BMA 0.52459 0.970588
97 BMA BMA BMA BMA BMA BMA MAN 0.52459 0.970588
98 TRE 0.520833 1
99 GAL NAG GAL BGC 0.520548 0.733333
100 LAT NAG GAL 0.520548 0.733333
101 BGC GAL NAG GAL 0.520548 0.733333
102 BMA MAN 0.517241 0.914286
103 NAG GAL 0.515625 0.733333
104 NGA GAL 0.515625 0.733333
105 GAL NAG 0.515625 0.733333
106 GLA NAG GAL FUC 0.513158 0.717391
107 GAL NAG GAL FUC 0.513158 0.717391
108 GAL NGA GLA BGC GAL 0.513158 0.733333
109 GAL FUC 0.508475 0.941176
110 GLC GAL NAG GAL 0.506667 0.733333
111 NOY BGC 0.5 0.75
112 LAT GLA 0.5 1
113 GAL AAL GAL AAL GAL AAL 0.493333 0.891892
114 AAL GAL AAL GAL 0.493333 0.891892
115 NAG GAL GAL NAG 0.493333 0.6875
116 GAL NAG GAL NAG GAL NAG 0.493333 0.673469
117 AAL GAL AAL GLA 0.493333 0.891892
118 MAN MAN BMA 0.491803 1
119 MAN MMA MAN 0.484848 0.942857
120 FUC BGC GAL 0.484848 0.970588
121 GAL A2G 0.484375 0.733333
122 A2G GAL 0.484375 0.733333
123 GAL NGA 0.484375 0.733333
124 U63 0.483333 0.891892
125 NGA GLA GAL BGC 0.480519 0.733333
126 MAN MAN MAN BMA MAN 0.479452 1
127 GLA EGA 0.47541 0.942857
128 DR5 0.474576 0.942857
129 MMA MAN 0.474576 0.942857
130 GLA MBG 0.473684 0.942857
131 NAG GAL BGC 0.472973 0.733333
132 FUC BGC GAL NAG GAL 0.470588 0.717391
133 GLA GLA FUC 0.469697 0.970588
134 GAL GAL FUC 0.469697 0.970588
135 GLA GAL FUC 0.469697 0.970588
136 FUC GAL GLA 0.469697 0.970588
137 FUC GLA GLA 0.469697 0.970588
138 47N 0.46875 0.891892
139 AAL GAL 0.46875 0.891892
140 DOM 0.466667 0.942857
141 NAG NAG BMA MAN 0.463415 0.634615
142 NOJ GLC 0.460317 0.727273
143 GLC DMJ 0.460317 0.727273
144 GLA MAN RAM TYV GLA MAN RAM TYV 0.454545 0.868421
145 GLA MAN RAM ABE GLA MAN RAM ABE 0.454545 0.868421
146 MAN MAN MAN MAN MAN MAN MAN MAN 0.452381 0.846154
147 OPM MAN MAN 0.452055 0.804878
148 5QP 0.451613 0.885714
149 FUC BGC GAL NAG 0.451219 0.717391
150 T6P 0.45 0.767442
151 RZM 0.45 0.688889
152 GLC GLC GLC GLC GLC GLC 0.449275 1
153 IFM BGC 0.444444 0.744186
154 IFM BMA 0.444444 0.744186
155 MAN MNM 0.444444 0.75
156 BMA IFM 0.444444 0.744186
157 9MR 0.444444 0.744186
158 GLA MAN ABE 0.444444 0.916667
159 MAL EDO 0.444444 0.942857
160 BGC OXZ 0.444444 0.666667
161 MAN 7D1 0.442623 0.888889
162 G2F BGC BGC BGC BGC BGC 0.441176 0.868421
163 NLC 0.439394 0.733333
164 NDG GAL 0.439394 0.733333
165 GAL NDG 0.439394 0.733333
166 GAL MGC 0.439394 0.702128
167 WZ3 0.438356 0.916667
168 FMO 0.4375 0.868421
169 GAL NGA A2G 0.43662 0.673469
170 NAG GAL NAG 0.434211 0.6875
171 NAG BMA MAN MAN MAN MAN 0.433735 0.733333
172 BMA BMA GLA BMA BMA 0.430556 1
173 AAL GAL AAL GAL AAL GAL AAL GAL 0.430233 0.825
174 GLC GLC XYP 0.428571 1
175 FRU GAL 0.428571 0.842105
176 BMA FRU 0.428571 0.842105
177 GLA MAN RAM RAM ABE MAN GLA 0.425532 0.868421
178 BGC BGC ZZ1 0.425 0.767442
179 4MU MAN MAN 0.425 0.767442
180 BGC GLA GAL FUC 0.421053 0.970588
181 NAG BMA 0.42029 0.653061
182 1GN ACY GAL ACY 1GN BGC GAL BGC 0.418605 0.6875
183 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.418605 0.6875
184 GLA GAL BGC 5VQ 0.41791 0.891892
185 GLA GAL NAG FUC GAL GLC 0.417582 0.717391
186 GLC GLC GLC BGC 0.416667 1
187 FUC GAL NAG GAL FUC 0.416667 0.702128
188 BGC BGC G2F SHG 0.415584 0.846154
189 NAG BMA MAN MAN MAN MAN MAN 0.4125 0.868421
190 KHO 0.409836 0.888889
191 MAN BMA 0.409836 1
192 BGC GLA 0.409836 1
193 BMA GLA 0.409836 1
194 GLA BGC 0.409836 1
195 GLA BMA 0.409836 1
196 GLA GLC 0.409836 1
197 MLB 0.409836 1
198 LAK 0.409836 1
199 GAL GAL 0.409836 1
200 MVP 0.409091 0.733333
201 ABL 0.409091 0.702128
202 FUC GAL NAG GAL BGC 0.409091 0.717391
203 SGA BGC 0.409091 0.702128
204 G2I 0.408451 0.767442
205 G3I 0.408451 0.767442
206 OXZ BGC BGC 0.408451 0.6875
207 WOO 0.408163 0.848485
208 BGC 0.408163 0.848485
209 GXL 0.408163 0.848485
210 GAL 0.408163 0.848485
211 GLC 0.408163 0.848485
212 ALL 0.408163 0.848485
213 MAN 0.408163 0.848485
214 GLA 0.408163 0.848485
215 BMA 0.408163 0.848485
216 GIV 0.408163 0.848485
217 GAL BGC BGC XYS 0.407895 0.942857
218 MAN DGO 0.40625 0.914286
219 GLA MMA ABE 0.405405 0.868421
220 GLC GLC BGC XYS BGC XYS 0.405063 0.942857
221 MAN MAN MAN BMA MAN MAN MAN 0.404762 0.942857
222 MAN MAN NAG MAN NAG 0.404494 0.6875
223 NAG MAN GAL MAN MAN NAG GAL 0.404494 0.6875
224 NAG NAG BMA MAN MAN 0.404494 0.6875
225 3MG 0.403846 0.857143
226 SOR GLC GLC 0.402778 0.970588
227 GLA GAL GLC NBU 0.4 0.846154
228 2M8 0.4 0.911765
229 ISX 0.4 0.761905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FU3; Ligand: BGC BGC BGC; Similar sites found: 122
This union binding pocket(no: 1) in the query (biounit: 5fu3.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZXE PGZ 0.0001977 0.47328 None
2 5H9Q TD2 0.00007521 0.44247 None
3 5DEY 59T 0.01944 0.4397 None
4 1WUB OTP 0.01745 0.43537 None
5 2X4Z X4Z 0.01754 0.4279 None
6 2X32 OTP 0.03155 0.42496 None
7 2Z77 HE7 0.01724 0.41708 None
8 2ABS ACP 0.03614 0.41596 None
9 4HN1 TYD 0.01541 0.40289 None
10 1TT8 PHB 0.03769 0.40103 None
11 2XMY CDK 0.003088 0.49244 1.88679
12 3RGA LSB 0.006459 0.42865 1.88679
13 1OGX EQU 0.003669 0.43959 2.83019
14 5HCY 60D 0.01835 0.4356 2.83019
15 5MZI FYK 0.03875 0.42871 2.83019
16 5MZI FAD 0.03782 0.42871 2.83019
17 1KGI T4A 0.03532 0.40093 2.83019
18 2YMZ LAT 0.0007398 0.44452 3.77358
19 1ZHX HC3 0.009165 0.43569 3.77358
20 4BVA T3 0.01744 0.43386 3.77358
21 5EOB 5QQ 0.048 0.41699 3.77358
22 3EKK GS2 0.03034 0.41684 3.77358
23 5CJ3 52G 0.03377 0.4096 3.77358
24 5LRT ADP 0.02603 0.40838 3.77358
25 2QK4 ATP 0.01579 0.40075 3.77358
26 5ML3 DL3 0.0005672 0.51224 4.71698
27 2DIO EOD 0.001764 0.45569 4.71698
28 5T7I LAT NAG GAL 0.001219 0.45005 4.71698
29 2QZ3 XYP XYP XYP 0.004855 0.44267 4.71698
30 4YLZ LAT NAG GAL 0.001965 0.43896 4.71698
31 1GT4 UNA 0.006921 0.42769 4.71698
32 1QY1 PRZ 0.009683 0.42755 4.71698
33 4KYS VIB 0.009053 0.41088 4.71698
34 2FB3 GTP 0.02986 0.41078 4.71698
35 4FFG 0U8 0.01042 0.40208 4.71698
36 2JIG PD2 0.0163 0.40068 4.71698
37 4IPH 1FJ 0.003649 0.45455 4.87805
38 3WG3 A2G GAL NAG FUC 0.0002628 0.48912 5.66038
39 2A4W BLM 0.007043 0.44312 5.66038
40 3F5K CE5 0.01118 0.43237 5.66038
41 1WW5 SGA BGC 0.003938 0.42465 5.66038
42 3SAO NKN 0.006244 0.42178 5.66038
43 2ZHL NAG GAL GAL NAG 0.0006739 0.42087 5.66038
44 3NV3 GAL NAG MAN 0.0003511 0.41843 5.66038
45 1N5S ADL 0.01095 0.41704 5.66038
46 1ZB6 GST 0.02455 0.4163 5.66038
47 1J3R 6PG 0.008428 0.41537 5.66038
48 3WV6 GAL BGC 0.0006315 0.40898 5.66038
49 4K3H 1OM 0.0264 0.40325 5.66038
50 4GCZ FMN 0.02776 0.40001 5.66038
51 3JRS A8S 0.01454 0.41368 5.76923
52 5DRB 5FJ 0.001152 0.506 6.60377
53 3ILR SGN IXD 0.002281 0.49389 6.60377
54 1T27 PCW 0.0104 0.44783 6.60377
55 3ILR SGN 0.02796 0.42694 6.60377
56 3ILR IXD 0.02796 0.42694 6.60377
57 3LVW GSH 0.02984 0.41667 6.60377
58 5IH9 6BF 0.03889 0.41009 6.60377
59 4RFR RHN 0.01824 0.40916 6.60377
60 4H2V AMP 0.0232 0.40812 6.60377
61 2YAK OSV 0.04033 0.40398 6.60377
62 4XV1 904 0.04833 0.40338 6.60377
63 5DQ8 FLF 0.04704 0.40234 6.60377
64 5I0U DCY 0.000573 0.47408 7.54717
65 1IF7 SBR 0.0118 0.47098 7.54717
66 4WVW SLT 0.00004311 0.46936 7.54717
67 1GP6 QUE 0.005982 0.4448 7.54717
68 1GP6 SIN 0.005602 0.4448 7.54717
69 1GP6 DH2 0.005602 0.4448 7.54717
70 2V58 LZJ 0.01985 0.43476 7.54717
71 4ZU4 4TG 0.006203 0.42966 7.54717
72 4ANW O92 0.01823 0.42583 7.54717
73 4P7X YCP 0.01005 0.42087 7.54717
74 4P7X AKG 0.01005 0.42087 7.54717
75 5W4W 9WG 0.02526 0.41498 7.54717
76 2D6M LBT 0.0006453 0.40872 7.54717
77 5BVE 4VG 0.01048 0.45963 8.49057
78 2WSA MYA 0.01795 0.45764 8.49057
79 2WSA 646 0.01795 0.45764 8.49057
80 2WT2 GAL NAG GAL NAG GAL NAG 0.005863 0.44364 8.49057
81 1S4M LUM 0.01476 0.42425 8.49057
82 2IFW ACE PHE LYS PHE PSA LEU AAR 0.02365 0.41834 8.49057
83 3WUC GLC GAL 0.0152 0.41523 8.49057
84 3G6K FAD 0.03862 0.40825 8.49057
85 3G6K POP 0.03519 0.40825 8.49057
86 4WUJ FMN 0.02385 0.40385 8.49057
87 4XBT 3ZQ 0.01848 0.40168 8.49057
88 3QCQ 3Q0 0.001425 0.52355 9.43396
89 5H9P TD2 0.0007289 0.46424 9.43396
90 5GLT BGC GAL NAG GAL 0.0001019 0.45436 9.43396
91 2YNE YNE 0.0351 0.43988 9.43396
92 2YNE NHW 0.0351 0.43988 9.43396
93 1GUI BGC BGC BGC BGC BGC BGC 0.004777 0.42312 9.43396
94 1I82 BGC BGC 0.005286 0.41835 9.43396
95 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.008931 0.41626 9.43396
96 2C49 ADN 0.02417 0.40204 10.3774
97 4H6B 10Y 0.001168 0.45967 11.3208
98 2E9L BGC 0.03572 0.41505 11.3208
99 4H6B 10X 0.01163 0.41201 11.3208
100 1IIU RTL 0.02209 0.40933 11.3208
101 3HQR OGA 0.01742 0.40133 11.3208
102 4OCT AKG 0.003864 0.40048 11.3208
103 4H69 10Y 0.001549 0.41418 12.2642
104 4UWJ 7L5 0.02167 0.44421 13.2075
105 4UWJ MYA 0.02167 0.44421 13.2075
106 3OYW TDG 0.002648 0.43663 13.2075
107 4Y24 TD2 0.003492 0.43615 13.2075
108 3N0Y APC 0.01586 0.4197 13.2075
109 4BR5 ANP 0.027 0.41801 13.2075
110 1QD1 FON 0.0309 0.40475 13.2075
111 3VQ2 LP4 LP5 MYR DAO 0.03343 0.42036 14.1509
112 2E56 MYR 0.03262 0.41068 14.1509
113 1SDW IYT 0.01437 0.40729 14.1509
114 2ZYI STE 0.03882 0.40114 14.1509
115 1NYW DAU 0.01093 0.4204 15.0943
116 2GJ5 VD3 0.0102 0.44426 16.0377
117 3PUR 2HG 0.008531 0.40812 16.0377
118 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.02304 0.42419 16.9811
119 1MJJ HAL 0.01986 0.41466 16.9811
120 1GQG DCD 0.03123 0.40303 16.9811
121 4QJP V1F 0.03568 0.40174 18.8679
122 3FW9 SLX 0.0113 0.41975 25.4717
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