Receptor
PDB id Resolution Class Description Source Keywords
1I82 1.9 Å EC: 3.2.1.8 FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A WITH CELLOBIOSE THERMOTOGA MARITIMA CELLOBIOSE COMPLEX HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A IN NATIVE AND LIGAND-BOUND FORMS. BIOCHEMISTRY V. 40 6248 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC A:189;
Valid;
none;
submit data
342.297 n/a O(C1O...
CA A:191;
A:192;
A:193;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I82 1.9 Å EC: 3.2.1.8 FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A WITH CELLOBIOSE THERMOTOGA MARITIMA CELLOBIOSE COMPLEX HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A IN NATIVE AND LIGAND-BOUND FORMS. BIOCHEMISTRY V. 40 6248 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1I82 - BGC BGC n/a n/a
2 1I8A - BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1I82 - BGC BGC n/a n/a
2 1I8A - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1I82 - BGC BGC n/a n/a
2 1I8A - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC; Similar ligands found: 243
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN 1 1
2 BGC BGC 1 1
3 2M4 1 1
4 BMA BMA MAN 0.886364 0.970588
5 MAN MAN BMA 0.808511 1
6 MAN MAN MAN GLC 0.690909 1
7 FUC GAL 0.66 0.941176
8 GAL NAG MAN 0.612903 0.733333
9 MAN NAG GAL 0.612903 0.733333
10 BGC GLC 0.612245 1
11 GLC BGC 0.612245 1
12 B2G 0.612245 1
13 GLA GAL 0.612245 1
14 LAT 0.612245 1
15 GLC GAL 0.612245 1
16 CBK 0.612245 1
17 BGC GAL 0.612245 1
18 MAL MAL 0.612245 0.970588
19 GLA GLA 0.612245 1
20 GAL GLC 0.612245 1
21 BMA GAL 0.612245 1
22 MAB 0.612245 1
23 GAL BGC 0.612245 1
24 CBI 0.612245 1
25 BMA BMA 0.612245 1
26 BGC BMA 0.612245 1
27 LB2 0.612245 1
28 MAN GLC 0.612245 1
29 LBT 0.612245 1
30 N9S 0.612245 1
31 M3M 0.612245 1
32 MAL 0.612245 1
33 TRE 0.595238 1
34 GLA MBG 0.591837 0.942857
35 BGC BGC BGC ASO BGC BGC ASO 0.584906 1
36 GLC BGC BGC BGC BGC BGC BGC 0.584906 1
37 BGC BGC BGC 0.584906 1
38 BGC BGC BGC GLC BGC BGC 0.584906 1
39 BGC BGC BGC BGC BGC 0.584906 1
40 GLC BGC BGC BGC 0.584906 1
41 M6P MAN MAN 0.580645 0.785714
42 BMA MAN MAN 0.571429 1
43 GLA GAL GLC 0.566038 1
44 BGC GLC GLC GLC 0.566038 1
45 GAL GAL GAL 0.566038 1
46 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.566038 1
47 BGC BGC BGC BGC BGC BGC 0.566038 1
48 BMA MAN BMA 0.566038 1
49 GLC BGC BGC BGC BGC 0.566038 1
50 CE6 0.566038 1
51 BGC GLC GLC GLC GLC GLC GLC 0.566038 1
52 MTT 0.566038 1
53 GLC BGC BGC 0.566038 1
54 CEY 0.566038 1
55 MT7 0.566038 1
56 CE5 0.566038 1
57 BMA BMA BMA BMA BMA BMA 0.566038 1
58 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.566038 1
59 BGC BGC BGC GLC 0.566038 1
60 GLC GLC GLC GLC GLC GLC GLC GLC 0.566038 1
61 MLR 0.566038 1
62 BMA BMA BMA 0.566038 1
63 CEX 0.566038 1
64 BGC GLC GLC 0.566038 1
65 CTR 0.566038 1
66 BGC GLC GLC GLC GLC 0.566038 1
67 GLC BGC GLC 0.566038 1
68 CT3 0.566038 1
69 GLC GLC BGC GLC GLC GLC GLC 0.566038 1
70 MAN MAN BMA BMA BMA BMA 0.566038 1
71 CTT 0.566038 1
72 DXI 0.566038 1
73 MAN BMA BMA BMA BMA 0.566038 1
74 GLC GAL GAL 0.566038 1
75 BMA BMA BMA BMA BMA 0.566038 1
76 B4G 0.566038 1
77 MAN BMA BMA 0.566038 1
78 GLC BGC BGC BGC BGC BGC 0.566038 1
79 CE8 0.566038 1
80 GLC GLC GLC GLC GLC GLC GLC 0.566038 1
81 GLC GLC GLC GLC GLC 0.566038 1
82 GLC GLC BGC 0.566038 1
83 LAT GLA 0.56 1
84 MAN BMA BMA BMA BMA BMA 0.553571 0.970588
85 BMA BMA BMA BMA BMA BMA MAN 0.553571 0.970588
86 BGC BGC GLC 0.553571 1
87 MAN NAG 0.551724 0.733333
88 GLA GAL GAL 0.54386 1
89 GLA GAL BGC 0.54386 1
90 GAL GAL FUC 0.542373 0.970588
91 GLA GAL FUC 0.542373 0.970588
92 GLA GLA FUC 0.542373 0.970588
93 FUC GLA GLA 0.542373 0.970588
94 FUC GAL GLA 0.542373 0.970588
95 U63 0.537037 0.891892
96 GAL FUC 0.537037 0.941176
97 RZM 0.528302 0.688889
98 M13 0.528302 0.942857
99 MDM 0.528302 0.942857
100 GAL MBG 0.528302 0.942857
101 DR5 0.528302 0.942857
102 MMA MAN 0.528302 0.942857
103 GLA EGA 0.527273 0.942857
104 DOM 0.518519 0.942857
105 BMA MAN 0.518519 0.914286
106 FMO 0.508772 0.868421
107 A2G GAL 0.508475 0.733333
108 GAL A2G 0.508475 0.733333
109 GAL NGA 0.508475 0.733333
110 BGC BGC BGC BGC BGC BGC BGC BGC 0.508197 1
111 BGC BGC BGC BGC 0.508197 1
112 MAL EDO 0.491228 0.942857
113 GLA MAN ABE 0.484848 0.916667
114 NDG GAL 0.483333 0.733333
115 GAL NDG 0.483333 0.733333
116 NLC 0.483333 0.733333
117 NOJ GLC 0.482759 0.727273
118 AMG 0.478261 0.857143
119 MMA 0.478261 0.857143
120 GYP 0.478261 0.857143
121 MBG 0.478261 0.857143
122 GAL NGA A2G 0.476923 0.673469
123 ABL 0.474576 0.702128
124 MVP 0.474576 0.733333
125 CGC 0.474576 0.941176
126 5QP 0.473684 0.885714
127 FRU GAL 0.473684 0.842105
128 NOY BGC 0.473684 0.75
129 BMA FRU 0.473684 0.842105
130 T6P 0.472727 0.767442
131 GLC GLC GLC GLC GLC GLC 0.46875 1
132 GAL GAL SO4 0.467742 0.702128
133 BMA IFM 0.465517 0.744186
134 MAN MNM 0.465517 0.75
135 IFM BMA 0.465517 0.744186
136 9MR 0.465517 0.744186
137 BGC OXZ 0.465517 0.666667
138 IFM BGC 0.465517 0.744186
139 FUC BGC GAL 0.460317 0.970588
140 G2F BGC BGC BGC BGC BGC 0.460317 0.868421
141 GLA GAL BGC 5VQ 0.459016 0.891892
142 GLC DMJ 0.457627 0.727273
143 MAN DGO 0.448276 0.914286
144 BMA BMA GLA BMA BMA 0.447761 1
145 2GS 0.446809 0.857143
146 GLC GLC XYP 0.446154 1
147 P3M 0.446154 0.767442
148 GAL BGC BGC XYS 0.442857 0.942857
149 GLA GAL NAG 0.441176 0.733333
150 NAG GAL GAL 0.441176 0.733333
151 MAN BMA NAG 0.441176 0.733333
152 MAN MAN MAN MAN 0.439394 1
153 SOR GLC GLC 0.439394 0.970588
154 MAN MAN BMA MAN 0.439394 1
155 MAN 7D1 0.438596 0.888889
156 NAG BMA 0.4375 0.653061
157 GLC GLC GLC GLC 0.4375 1
158 GLA GAL GLC NBU 0.4375 0.846154
159 MAN MAN MAN BMA MAN 0.43662 1
160 8VZ 0.435484 0.673469
161 GAL MGC 0.435484 0.702128
162 GLC GLC GLC BGC 0.432836 1
163 MAN BMA MAN MAN MAN 0.432836 1
164 M5S 0.432836 1
165 MAN 0.431818 0.848485
166 GAL 0.431818 0.848485
167 BMA 0.431818 0.848485
168 ALL 0.431818 0.848485
169 WOO 0.431818 0.848485
170 GXL 0.431818 0.848485
171 GLC 0.431818 0.848485
172 GLA 0.431818 0.848485
173 BGC 0.431818 0.848485
174 GIV 0.431818 0.848485
175 BGC BGC G2F SHG 0.430556 0.846154
176 MLB 0.428571 1
177 BGC GLA 0.428571 1
178 KHO 0.428571 0.888889
179 GLA BGC 0.428571 1
180 MAN BMA 0.428571 1
181 GAL GAL 0.428571 1
182 LAK 0.428571 1
183 GLA GLC 0.428571 1
184 GLA BMA 0.428571 1
185 BMA GLA 0.428571 1
186 SOR GLC GLC GLC 0.426471 0.970588
187 LAG 0.426471 0.6
188 GAL BGC NAG GAL 0.424658 0.733333
189 OXZ BGC BGC 0.424242 0.6875
190 LAT FUC 0.424242 0.970588
191 BGC GAL FUC 0.424242 0.970588
192 FUC GAL GLC 0.424242 0.970588
193 UMQ 0.424242 0.785714
194 GLC GAL FUC 0.424242 0.970588
195 G3I 0.424242 0.767442
196 DMU 0.424242 0.785714
197 LMU 0.424242 0.785714
198 FUC LAT 0.424242 0.970588
199 LMT 0.424242 0.785714
200 G2I 0.424242 0.767442
201 BTU 0.423729 0.842105
202 TUR 0.423729 0.842105
203 LAT NAG GAL 0.418919 0.733333
204 BGC GAL NAG GAL 0.418919 0.733333
205 GAL NAG GAL BGC 0.418919 0.733333
206 BGC GLA GAL FUC 0.416667 0.970588
207 ISX 0.416667 0.761905
208 MAN MMA MAN 0.415385 0.942857
209 NPJ 0.414286 0.622642
210 GLC GLC GLC 0.413793 1
211 MAN MAN MAN 0.413793 1
212 GLC GLC GLC GLC GLC BGC 0.413793 1
213 GLC GLC GLC GLC BGC 0.413793 1
214 NAG GAL GAL NAG GAL 0.413333 0.6875
215 GLC GLC XYS 0.411765 0.970588
216 G1P 0.411765 0.697674
217 ALX 0.411765 0.697674
218 GL1 0.411765 0.697674
219 BNX 0.411765 0.697674
220 M1P 0.411765 0.697674
221 XGP 0.411765 0.697674
222 56N 0.410714 0.833333
223 MAN IFM 0.409836 0.761905
224 GLC IFM 0.409836 0.761905
225 FUC NDG GAL 0.408451 0.717391
226 OPM MAN MAN 0.408451 0.804878
227 GAL NDG FUC 0.408451 0.717391
228 FUC NAG GAL 0.408451 0.717391
229 GAL NAG FUC 0.408451 0.717391
230 GLC GAL NAG GAL 0.407895 0.733333
231 LSE 0.405797 0.6875
232 6UZ 0.405797 0.846154
233 GLC 7LQ 0.403226 0.885714
234 GAL NGT 0.402985 0.66
235 BMA MVL 0.402985 0.6
236 MVL BMA 0.402985 0.6
237 IDC 0.402985 0.6
238 NGT GAL 0.402985 0.66
239 RCB 0.402778 0.622642
240 GLO GLC GLC 0.402778 0.942857
241 GTM BGC BGC 0.4 0.868421
242 GLC GLC BGC XYS BGC XYS 0.4 0.942857
243 10M 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I82; Ligand: BGC BGC; Similar sites found: 113
This union binding pocket(no: 1) in the query (biounit: 1i82.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL 0.00009893 0.49199 None
2 2BOS GLA GAL GLC 0.0001164 0.48917 None
3 4IMO PWZ 0.0008215 0.45799 None
4 1A78 TDG 0.0002922 0.43639 None
5 5CLO NS8 0.01143 0.40273 None
6 3AMN CBK 0.01988 0.4142 1.5873
7 4QDC ASD 0.01596 0.40705 1.5873
8 3AQV TAK 0.02405 0.4003 1.5873
9 2Z93 END 0.005502 0.43022 2.1164
10 4YEF 4CQ 0.001329 0.43709 2.24719
11 2HRL SIA GAL SIA BGC NGA CEQ 0.01205 0.40706 2.3622
12 5T9C G3P 0.0009181 0.4428 2.6455
13 2IUW AKG 0.004886 0.42643 2.6455
14 5JFS 6K0 0.02415 0.42376 2.6455
15 1GP6 QUE 0.02212 0.41456 2.6455
16 1GP6 SIN 0.02354 0.41171 2.6455
17 1UU6 BGC BGC BGC BGC 0.02537 0.41093 2.6455
18 4P25 FUC GAL NAG FUC 0.0164 0.40974 2.6455
19 5FLJ QUE 0.02388 0.40754 2.68817
20 5DG2 GAL GLC 0.00009394 0.48829 2.96296
21 2ET1 GLV 0.0005634 0.46723 3.1746
22 5A5W GUO 0.004546 0.46651 3.1746
23 1Y7P RIP 0.001299 0.435 3.1746
24 2Q0D ATP 0.01976 0.42328 3.1746
25 2TPS TPS 0.01955 0.41573 3.1746
26 4A3U FMN 0.02562 0.40608 3.1746
27 1C1L GAL BGC 0.0009916 0.45402 3.64964
28 1J3R 6PG 0.001228 0.45802 3.7037
29 4DE9 VTP 0.00516 0.45425 3.7037
30 3ETH ATP 0.007322 0.43341 3.7037
31 3JRS A8S 0.008596 0.43057 3.7037
32 1ZM1 BGC BGC BGC 0.008683 0.42271 3.7037
33 3NW7 LGV 0.03623 0.41927 3.7037
34 1ODM ASV 0.03436 0.40309 3.7037
35 2YMZ LAT 0.0001367 0.48071 3.84615
36 3FW4 CAQ 0.01169 0.42935 3.93258
37 1WUB OTP 0.0319 0.42198 3.93258
38 3MTX PGT 0.02347 0.4187 3.97351
39 4K55 H6P 0.0005916 0.42495 4.03226
40 3TD3 GLY 0.01182 0.40014 4.06504
41 1ZB6 GST 0.0005526 0.50517 4.2328
42 5JSP DQY 0.0004765 0.46975 4.2328
43 1ZB6 DIN 0.0037 0.45951 4.2328
44 2C49 ADN 0.005228 0.43471 4.2328
45 4B0T ADP 0.03168 0.40501 4.2328
46 3M3E GAL A2G NPO 0.0004429 0.42959 4.34783
47 3SAO NKN 0.003802 0.4334 4.375
48 1GQG DCD 0.006486 0.43709 4.7619
49 1OLM VTQ 0.01585 0.42244 4.7619
50 4D52 GIV 0.009738 0.40503 4.7619
51 1SQI 869 0.02164 0.40259 4.7619
52 4PXD 1AL 0.0253 0.40158 4.7619
53 5NBW 8SK 0.0003543 0.43234 5.29101
54 5I0U DCY 0.007501 0.41808 5.29101
55 3IU9 T07 0.0422 0.41062 5.29101
56 3S5Y DGJ 0.01808 0.40203 5.29101
57 4WVW SLT 0.002842 0.4349 5.55556
58 3NV3 GAL NAG MAN 0.0002346 0.42419 5.7971
59 2FB3 GTP 0.0006605 0.49977 5.82011
60 1MEX RAC 0.0007479 0.46989 5.82011
61 4YZC STU 0.004322 0.46252 5.82011
62 4BVA T3 0.01331 0.44108 5.82011
63 3FW9 SLX 0.008061 0.42788 5.82011
64 1VYF OLA 0.01706 0.41917 5.92593
65 4FHD EEM 0.04325 0.40346 6.34921
66 4FHD 0TT 0.04325 0.40346 6.34921
67 5H9Q TD2 0.0005007 0.46004 6.45161
68 1IS3 LAT 0.0003355 0.4483 6.66667
69 5EOB 5QQ 0.0001651 0.55968 6.87831
70 5A65 TPP 0.001603 0.46675 7.40741
71 1UMZ BGC BGC XYS BGC XYS GAL 0.002662 0.44114 7.40741
72 3ZXE PGZ 0.001962 0.42794 7.5188
73 4O8A FAD 0.01498 0.42888 7.93651
74 4RDL FUC GAL NDG FUC 0.007396 0.41125 7.93651
75 1ULE GLA GAL NAG 0.00123 0.45013 8
76 4PSB GA3 0.004271 0.4623 8.3871
77 5JNN 6LM 0.02567 0.40782 8.46561
78 1I7E IBS 0.0106 0.40103 8.99471
79 2HZQ STR 0.01023 0.40432 9.1954
80 5FU3 BGC BGC BGC 0.005286 0.41835 9.43396
81 3WV6 GAL BGC 0.0001671 0.48455 9.52381
82 3LVW GSH 0.005065 0.45979 9.52381
83 4M1U A2G MBG 0.000195 0.44296 9.52381
84 4Y24 TD2 0.004216 0.4009 9.74026
85 4QYN RTL 0.03527 0.40054 9.77444
86 2RG0 CTT 0.03591 0.40559 10.0529
87 1XIM XYL 0.01553 0.40259 10.0529
88 2D6M LBT 0.00006898 0.4438 10.0629
89 2XK9 XK9 0.01751 0.43096 10.582
90 5LVP ATP 0.0199 0.40093 10.582
91 3VPD ANP 0.007324 0.43261 11.1111
92 4NPL AKG 0.005189 0.4191 11.1111
93 5FBN 5WF 0.03609 0.41049 11.1111
94 3OYW TDG 0.002969 0.43365 11.194
95 1GZW GAL BGC 0.002972 0.4296 11.194
96 3VV1 GAL FUC 0.0002924 0.43596 11.875
97 3B1Q NOS 0.01666 0.41036 12.6984
98 4KYS VIB 0.01408 0.40126 12.6984
99 4MA6 28E 0.01119 0.4053 12.7389
100 3WG3 A2G GAL NAG FUC 0.001845 0.44703 12.9213
101 2I6A 5I5 0.02084 0.40631 13.2275
102 4LH0 GLV 0.03532 0.4143 13.7566
103 3ATY FMN 0.02722 0.40677 13.7566
104 1ERB ETR 0.0007137 0.49695 14.7541
105 1W6O LAT 0.002144 0.43903 14.9254
106 1W6P NDG GAL 0.001829 0.42707 14.9254
107 1SLT NDG GAL 0.0004879 0.42742 15.6716
108 1FDQ HXA 0.02114 0.41923 16.0305
109 3MF2 AMP 0.02396 0.40853 16.4021
110 5H9P TD2 0.007474 0.41319 16.4557
111 5NFB 8VT 0.002194 0.4129 17.0455
112 1BHX ASP PHE GLU GLU ILE 0.001235 0.41791 19.0476
113 3AVR OGA 0.01219 0.40088 21.164
Feedback