Receptor
PDB id Resolution Class Description Source Keywords
3ZMR 1.43 Å EC: 3.2.1.151 BACTEROIDES OVATUS GH5 XYLOGLUCANASE IN COMPLEX WITH A XXXG HEPTASACCHARIDE BACTEROIDES OVATUS HYDROLASE XYLOGLUCAN
Ref.: A DISCRETE GENETIC LOCUS CONFERS XYLOGLUCAN METABOL SELECT HUMAN GUT BACTEROIDETES NATURE V. 506 498 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1516;
B:1509;
B:1505;
B:1510;
A:1600;
A:1512;
A:1514;
A:1517;
B:1504;
A:1513;
B:1507;
B:1508;
B:1506;
A:1515;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GLO BGC BGC XYS BGC XYS XYS B:1511;
Valid;
none;
submit data
1062.92 n/a O(C1O...
GLC BGC BGC BGC XYS BGC XYS XYS A:1519;
Valid;
none;
submit data
1243.08 n/a O(C1O...
BTB A:1511;
Invalid;
none;
submit data
209.24 C8 H19 N O5 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZMR 1.43 Å EC: 3.2.1.151 BACTEROIDES OVATUS GH5 XYLOGLUCANASE IN COMPLEX WITH A XXXG HEPTASACCHARIDE BACTEROIDES OVATUS HYDROLASE XYLOGLUCAN
Ref.: A DISCRETE GENETIC LOCUS CONFERS XYLOGLUCAN METABOL SELECT HUMAN GUT BACTEROIDETES NATURE V. 506 498 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3ZMR - GLO BGC BGC XYS BGC XYS XYS n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3ZMR - GLO BGC BGC XYS BGC XYS XYS n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ZMR - GLO BGC BGC XYS BGC XYS XYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLO BGC BGC XYS BGC XYS XYS; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GLO BGC BGC XYS BGC XYS XYS 1 1
2 GLO GLC GLC GLC 0.586957 0.972222
3 GLC BGC BGC XYS BGC XYS XYS 0.585106 0.972222
4 BGC BGC BGC XYS BGC XYS XYS 0.585106 0.972222
5 BGC BGC XYS BGC XYS BGC XYS 0.585106 0.972222
6 GLO GLC GLC 0.582418 0.972222
7 NBG BGC BGC XYS BGC XYS XYS 0.57 0.765957
8 GLC GLC XYS XYS 0.561798 0.944444
9 GLC BGC BGC BGC XYS BGC XYS XYS 0.555556 0.945946
10 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.539216 0.945946
11 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.539216 0.945946
12 BGC BGC XYS BGC XYS GAL 0.539216 0.945946
13 GLC GLC BGC XYS BGC XYS 0.525773 0.972222
14 BGC BGC XYS BGC 0.520833 0.972222
15 GAL BGC BGC BGC XYS XYS 0.518868 0.972222
16 GLC BGC BGC XYS BGC XYS XYS GAL 0.518868 0.972222
17 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518868 0.972222
18 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518868 0.972222
19 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518868 0.972222
20 BGC BGC BGC XYS BGC BGC 0.515152 0.972222
21 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.515152 0.972222
22 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.515152 0.972222
23 BGC GLO 0.488636 0.888889
24 BGC BGC BGC XYS BGC XYS GAL 0.481132 0.972222
25 GAL BGC BGC BGC XYS BGC XYS 0.481132 0.972222
26 SOR GLC GLC GLC 0.458333 0.944444
27 SOR GLC GLC 0.452632 0.944444
28 BGC BGC BGC XYS GAL 0.415094 0.972222
Ligand no: 2; Ligand: GLC BGC BGC BGC XYS BGC XYS XYS; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC BGC BGC XYS BGC XYS XYS 1 1
2 BGC BGC XYS BGC XYS BGC XYS 0.930556 0.972222
3 GLC BGC BGC XYS BGC XYS XYS 0.930556 0.972222
4 BGC BGC BGC XYS BGC XYS XYS 0.930556 0.972222
5 GLC GLC BGC XYS BGC XYS 0.864865 0.972222
6 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.842105 0.972222
7 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.842105 0.972222
8 BGC BGC BGC XYS BGC BGC 0.842105 0.972222
9 BGC BGC XYS BGC 0.837838 0.972222
10 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.819277 0.972222
11 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.819277 0.972222
12 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.819277 0.972222
13 GLC BGC BGC XYS BGC XYS XYS GAL 0.819277 0.972222
14 GAL BGC BGC BGC XYS XYS 0.819277 0.972222
15 BGC BGC BGC XYS BGC XYS GAL 0.771084 0.972222
16 GAL BGC BGC BGC XYS BGC XYS 0.771084 0.972222
17 GLC GLC XYS XYS 0.767123 0.944444
18 BGC BGC XYS BGC XYS GAL 0.689655 0.945946
19 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.689655 0.945946
20 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.689655 0.945946
21 BGC BGC BGC XYS GAL 0.686747 0.972222
22 NBG BGC BGC XYS BGC XYS XYS 0.670455 0.729167
23 GLC GLC GLC BGC 0.632911 0.916667
24 BMA BMA GLA BMA BMA 0.625 0.916667
25 GAL BGC BGC XYS 0.595238 0.972222
26 MAN BMA BMA BMA BMA BMA 0.578947 0.944444
27 BMA BMA BMA BMA BMA BMA MAN 0.578947 0.944444
28 GLO BGC BGC XYS BGC XYS XYS 0.555556 0.945946
29 GLC GLC GLC GLC GLC GLC 0.548781 0.916667
30 BGC BGC BGC BGC BGC BGC 0.526316 0.916667
31 CE8 0.526316 0.916667
32 GLC GAL GAL 0.526316 0.916667
33 DXI 0.526316 0.916667
34 MAN MAN BMA BMA BMA BMA 0.526316 0.916667
35 BGC GLC GLC GLC GLC 0.526316 0.916667
36 MAN BMA BMA 0.526316 0.916667
37 CE6 0.526316 0.916667
38 CTR 0.526316 0.916667
39 BGC GLC GLC 0.526316 0.916667
40 CE5 0.526316 0.916667
41 BGC BGC BGC GLC 0.526316 0.916667
42 CTT 0.526316 0.916667
43 BMA BMA BMA 0.526316 0.916667
44 GLC BGC BGC BGC BGC BGC 0.526316 0.916667
45 GLC GLC GLC GLC GLC 0.526316 0.916667
46 MLR 0.526316 0.916667
47 GLA GAL GLC 0.526316 0.916667
48 MAN BMA BMA BMA BMA 0.526316 0.916667
49 BGC GLC GLC GLC 0.526316 0.916667
50 BMA BMA BMA BMA BMA 0.526316 0.916667
51 GAL GAL GAL 0.526316 0.916667
52 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.526316 0.916667
53 MTT 0.526316 0.916667
54 GLC BGC BGC BGC BGC 0.526316 0.916667
55 B4G 0.526316 0.916667
56 BGC GLC GLC GLC GLC GLC GLC 0.526316 0.916667
57 BMA BMA BMA BMA BMA BMA 0.526316 0.916667
58 GLC GLC BGC 0.526316 0.916667
59 GLC GLC GLC GLC GLC GLC GLC 0.526316 0.916667
60 BMA MAN BMA 0.526316 0.916667
61 CEX 0.526316 0.916667
62 MT7 0.526316 0.916667
63 CT3 0.526316 0.916667
64 GLC GLC BGC GLC GLC GLC GLC 0.526316 0.916667
65 GLC BGC BGC 0.526316 0.916667
66 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.526316 0.916667
67 GLC BGC GLC 0.526316 0.916667
68 CEY 0.526316 0.916667
69 GLC GLC GLC GLC GLC GLC GLC GLC 0.526316 0.916667
70 GLA GLA 0.513514 0.916667
71 BMA GAL 0.513514 0.916667
72 CBI 0.513514 0.916667
73 BGC GAL 0.513514 0.916667
74 BGC GLC 0.513514 0.916667
75 GLC GAL 0.513514 0.916667
76 N9S 0.513514 0.916667
77 LAT 0.513514 0.916667
78 MAL 0.513514 0.916667
79 BGC BMA 0.513514 0.916667
80 LBT 0.513514 0.916667
81 MAL MAL 0.513514 0.944444
82 B2G 0.513514 0.916667
83 GLC BGC 0.513514 0.916667
84 CBK 0.513514 0.916667
85 GAL GLC 0.513514 0.916667
86 MAB 0.513514 0.916667
87 GLA GAL 0.513514 0.916667
88 GAL BGC 0.513514 0.916667
89 BMA BMA 0.513514 0.916667
90 BMA BMA BMA BMA GLA BMA GLA 0.5 0.875
91 BGC BGC BGC BGC BGC BGC BGC BGC 0.470588 0.916667
92 GLC GLC GLC GLC 0.470588 0.916667
93 BGC BGC BGC BGC 0.470588 0.916667
94 GLA GAL GAL 0.457831 0.916667
95 GLA GAL BGC 0.457831 0.916667
96 BGC BGC GLC 0.445783 0.916667
97 GLC GLC FRU 0.44086 0.85
98 MAN MAN MAN 0.4375 0.916667
99 GLC GLC GLC 0.4375 0.916667
100 BMA MAN 0.4375 0.891892
101 GLC GLC GLC GLC GLC BGC 0.4375 0.916667
102 GLC GLC GLC GLC BGC 0.4375 0.916667
103 BGC GLA 0.43038 0.916667
104 GAL GAL 0.43038 0.916667
105 GLA BGC 0.43038 0.916667
106 LAK 0.43038 0.916667
107 MAN BMA 0.43038 0.916667
108 GLA GLC 0.43038 0.916667
109 BMA GLA 0.43038 0.916667
110 GLA BMA 0.43038 0.916667
111 MLB 0.43038 0.916667
112 ABD 0.424242 0.702128
113 MAN MAN MAN MAN 0.422222 0.916667
114 MAN MAN BMA MAN 0.422222 0.916667
115 BMA BMA MAN 0.414634 0.944444
116 GAL BGC NAG GAL 0.412371 0.6875
117 GLC GLC XYP 0.411111 0.916667
118 GLA EGA 0.409639 0.868421
119 MAN MAN MAN BMA MAN 0.40625 0.916667
120 GLC GLC G6D ACI GLC GLC GLC 0.40566 0.733333
121 LAT GLA 0.405063 0.916667
122 G2F BGC BGC BGC BGC BGC 0.404494 0.804878
123 NGA GAL BGC 0.404255 0.6875
124 MAN BMA MAN MAN MAN 0.402174 0.916667
125 M5S 0.402174 0.916667
126 6SA 0.401709 0.6875
127 GLC GLC GLC G6D ADH GLC 0.4 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZMR; Ligand: GLO BGC BGC XYS BGC XYS XYS; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 3zmr.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Y24 XYP XYP GCV XYP 0.002422 0.40991 1.56658
2 3AI0 PNW 0.0004395 0.45257 1.68421
3 2E40 LGC 0.00002165 0.5503 1.93548
4 3WV6 GAL GLC 0.0008274 0.47112 2.7027
5 3WV6 GAL BGC 0.002497 0.4532 2.7027
6 1V08 NTZ 0.0004661 0.46816 2.73684
7 4D1J DGJ 0.001327 0.40463 2.94737
8 2YMZ LAT 0.0008199 0.4853 3.07692
9 4PBG BGP 0.0002149 0.46188 3.20513
10 3PTQ NFG 0.000287 0.45004 3.57895
11 3CMJ SRT 0.000003466 0.47577 4.94624
12 2D6M LBT 0.002204 0.45701 5.03145
13 2OYL IDC 0.0005142 0.42546 5.05263
14 5O4J 9KH 0.01718 0.41598 5.10949
15 5O4J SAH 0.01718 0.41598 5.10949
16 5O4J PJL 0.02026 0.41128 5.10949
17 4IPN 1FT 0.00475 0.41434 5.33881
18 3B6R CRN 0.006351 0.44581 5.47368
19 2O9R TCB 0.0007557 0.45601 5.97345
20 4JIE BMA 0.0004812 0.47975 6.94737
21 5GNX BGC 0.00005607 0.52858 7.49465
22 2E9L BGC 0.0008799 0.48434 7.88913
23 2E9L OLA 0.0009605 0.48242 7.88913
24 2E9L PLM 0.000909 0.48242 7.88913
25 5AYI BGC 0.00004516 0.52891 8.09628
26 3GNP SOG 0.0002278 0.46371 8.21053
27 2CET PGI 0.0007213 0.47131 9.18803
28 3II1 BGC 0.000006409 0.58871 9.47368
29 4PTX BGC 0.0001646 0.47018 9.51327
30 4M82 NGB 0.0008476 0.46035 10.0251
31 5A95 BGC BGC BGC 0.03559 0.42544 19.4521
32 1CEN BGC BGC 0.0001147 0.44777 21.8659
33 1V0L XIF XYP 0.01738 0.40065 23.3227
34 5I79 CTT 0.000591 0.43821 25
35 4U5I BXP 0.00001161 0.56133 30.7692
36 4YZT BGC BGC BGC BGC 0.000000006533 0.69412 33.8947
37 5D9O BGC BGC BGC BGC 0.0000002348 0.66276 39.3768
38 4YHG CT3 0.0000004042 0.58321 42.6735
39 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.000000003595 0.67332 44.0415
40 3RJY GLC 0.00009642 0.5205 45.9375
41 5H4R CTT 0.0000001278 0.63347 46.4646
42 3AYS CT3 0.00000008937 0.65144 47.3404
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