Receptor
PDB id Resolution Class Description Source Keywords
1I8A 1.9 Å EC: 3.2.1.8 FAMILY 9 CARBOHYDRATE-BINDING MODULE FROM THERMOTOGA MARITIMA XYLANASE 10A WITH GLUCOSE THERMOTOGA MARITIMA FAM9-2 CARBOHYDRATE BINDING MODULE GLUCOSE 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 A:189;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
CA A:190;
A:191;
A:192;
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; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
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
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