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Receptor
PDB id Resolution Class Description Source Keywords
4W8B 1.15 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF XEG5B, A GH5 XYLOGLUCAN-SPECIFIC BETA-1 GLUCANASE FROM RUMINAL METAGENOMIC LIBRARY, IN COMPLEX WITH UNCULTURED BACTERIUM GLYCOSIDE HYDROLASE CELL WALL DEGRADING ENZYME GH5 FAMILYHYDROLASE
Ref.: STRUCTURAL BASIS FOR XYLOGLUCAN SPECIFICITY AND ALPHA-D-XYLP(1 6)-D-GLCP RECOGNITION AT THE -1 SUBS WITHIN THE GH5 FAMILY. BIOCHEMISTRY V. 54 1930 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC BGC XYS XYS A614:0;
Valid;
none;
submit data n/a n/a n/a n/a
SO4 A:610;
A:611;
A:609;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:612;
A:613;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GLC BGC BGC XYS BGC XYS XYS GAL A:601;
Valid;
none;
submit data
1225.06 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W8B 1.15 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF XEG5B, A GH5 XYLOGLUCAN-SPECIFIC BETA-1 GLUCANASE FROM RUMINAL METAGENOMIC LIBRARY, IN COMPLEX WITH UNCULTURED BACTERIUM GLYCOSIDE HYDROLASE CELL WALL DEGRADING ENZYME GH5 FAMILYHYDROLASE
Ref.: STRUCTURAL BASIS FOR XYLOGLUCAN SPECIFICITY AND ALPHA-D-XYLP(1 6)-D-GLCP RECOGNITION AT THE -1 SUBS WITHIN THE GH5 FAMILY. BIOCHEMISTRY V. 54 1930 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4W8B - GLC BGC BGC XYS BGC XYS XYS GAL 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 250 families.
1 4W8B - GLC BGC BGC XYS BGC XYS XYS GAL n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 4YHG - CT3 C18 H32 O16 C([C@@H]1[....
2 4W8B - GLC BGC BGC XYS BGC XYS XYS GAL n/a n/a
3 2JEQ - GAL BGC BGC BGC XYS BGC XYS n/a n/a
4 5OYE - BGC XYS BGC XYS GAL BGC BGC n/a n/a
5 6HA9 - XYS NFG BGC BGC XYS BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC BGC XYS XYS; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: GLC BGC BGC XYS BGC XYS XYS GAL; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC BGC XYS BGC XYS XYS GAL 1 1
2 GAL XYS XYS BGC BGC BGC XYS GAL BGC 1 1
3 BGC BGC XYS BGC GAL XYS BGC XYS GAL 1 1
4 GAL BGC BGC BGC XYS XYS 1 1
5 GLC BGC BGC XYS BGC XYS XYS GAL GAL 1 1
6 GAL BGC BGC BGC XYS BGC XYS 0.949367 1
7 BGC BGC BGC XYS BGC XYS GAL 0.949367 1
8 BGC BGC BGC XYS GAL 0.860759 1
9 BGC BGC XYS BGC XYS GAL 0.855422 0.972222
10 BGC BGC BGC XYS BGC XYS XYS 0.848101 1
11 GLC BGC BGC XYS BGC XYS XYS 0.848101 1
12 BGC BGC XYS BGC XYS BGC XYS 0.848101 1
13 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.814815 1
14 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.814815 1
15 BGC BGC BGC XYS BGC BGC 0.814815 1
16 BGC BGC XYS BGC 0.765432 1
17 GAL BGC BGC XYS 0.7625 1
18 NBG BGC BGC XYS BGC XYS XYS 0.621053 0.744681
19 BMA BMA GLA BMA BMA 0.593023 0.942857
20 GLC GLC GLC BGC 0.581395 0.942857
21 GLO BGC BGC XYS BGC XYS XYS 0.518868 0.972222
22 GLC BGC BGC BGC BGC 0.518519 0.942857
23 CT3 0.518519 0.942857
24 BGC BGC BGC 0.518519 0.942857
25 BGC GLC GLC GLC 0.518519 0.942857
26 MTT 0.518519 0.942857
27 BGC BGC BGC BGC BGC BGC 0.518519 0.942857
28 BGC BGC GLC 0.518519 0.942857
29 MAN BMA BMA BMA BMA BMA 0.518519 0.942857
30 MAN MAN BMA BMA BMA BMA 0.518519 0.942857
31 BGC GLC GLC 0.518519 0.942857
32 CEY 0.518519 0.942857
33 BMA MAN BMA 0.518519 0.942857
34 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.518519 0.942857
35 B4G 0.518519 0.942857
36 GLC BGC BGC 0.518519 0.942857
37 MT7 0.518519 0.942857
38 BGC BGC BGC BGC BGC 0.518519 0.942857
39 GLA GAL BGC 0.518519 0.942857
40 CTT 0.518519 0.942857
41 BMA BMA BMA BMA BMA BMA 0.518519 0.942857
42 BMA BMA BMA BMA BMA 0.518519 0.942857
43 GLC GLC BGC 0.518519 0.942857
44 GLA GAL GLC 0.518519 0.942857
45 CE6 0.518519 0.942857
46 MAN BMA BMA 0.518519 0.942857
47 CEX 0.518519 0.942857
48 GLC GLC GLC GLC GLC 0.518519 0.942857
49 DXI 0.518519 0.942857
50 GLC BGC GLC 0.518519 0.942857
51 BGC GLC GLC GLC GLC 0.518519 0.942857
52 CE8 0.518519 0.942857
53 CE5 0.518519 0.942857
54 BGC BGC BGC BGC 0.518519 0.942857
55 GAL GAL GAL 0.518519 0.942857
56 BGC GLC GLC GLC GLC GLC GLC 0.518519 0.942857
57 GLC GAL GAL 0.518519 0.942857
58 BMA BMA BMA 0.518519 0.942857
59 BGC BGC BGC GLC 0.518519 0.942857
60 CTR 0.518519 0.942857
61 MAN BMA BMA BMA BMA 0.518519 0.942857
62 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.518519 0.942857
63 GLC BGC BGC BGC 0.518519 0.942857
64 MLR 0.518519 0.942857
65 GLC BGC BGC BGC BGC BGC 0.518519 0.942857
66 GLA GAL 0.506329 0.942857
67 CBI 0.506329 0.942857
68 N9S 0.506329 0.942857
69 LAT 0.506329 0.942857
70 CBK 0.506329 0.942857
71 MAB 0.506329 0.942857
72 BGC BMA 0.506329 0.942857
73 GLC GAL 0.506329 0.942857
74 B2G 0.506329 0.942857
75 GAL BGC 0.506329 0.942857
76 GLA GLA 0.506329 0.942857
77 BMA GAL 0.506329 0.942857
78 BGC GAL 0.506329 0.942857
79 MAL 0.506329 0.942857
80 LBT 0.506329 0.942857
81 BMA BMA 0.46988 0.916667
82 BGC BGC 0.46988 0.916667
83 BGC BGC BGC BGC BGC BGC BGC BGC 0.466667 0.942857
84 XYT 0.460674 0.733333
85 GLA GAL GAL 0.454545 0.942857
86 ABD 0.436893 0.717391
87 BMA MAN MAN MAN MAN 0.418367 0.942857
88 MAN MAN MAN MAN MAN MAN MAN 0.413462 0.942857
89 MAN BMA MAN 0.413043 0.942857
90 8B7 0.410526 0.916667
91 FUC GAL GLC 0.410526 0.916667
92 LAT FUC 0.410526 0.916667
93 GLC GLC XYP 0.410526 0.942857
94 GLC GAL FUC 0.410526 0.916667
95 BGC GAL FUC 0.410526 0.916667
96 MAN MAN MAN BMA MAN 0.405941 0.942857
97 LAT GLA 0.404762 0.942857
98 G2F BGC BGC BGC BGC BGC 0.404255 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W8B; Ligand: GLC BGC BGC XYS BGC XYS XYS GAL; Similar sites found with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 4w8b.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2E9L BGC 1.81347
2 2E9L PLM 1.81347
3 2E9L OLA 1.81347
4 6I6R H62 1.81347
5 2Y24 XYP XYP GCV XYP 1.82768
6 4PBG BGP 2.07254
7 3AI0 PNW 2.07254
8 6D50 GCB 2.07254
9 2WXD E18 2.07254
10 4UFH GIF 2.33161
11 2E40 LGC 2.59067
12 1PX8 XYP 2.59067
13 3WV6 GAL BGC 2.7027
14 3II1 BGC 2.84974
15 4BQ4 AAL GAL AAL GAL 2.84974
16 2CER PGI 2.86299
17 3GNP SOG 3.10881
18 6D6W GCU 3.10881
19 3UG4 AHR 3.10881
20 5GLT BGC GAL NAG GAL 3.16901
21 3AXX CBI 3.36788
22 5G6U YJM 3.44828
23 1A78 TDG 3.73134
24 5N0F 7K2 3.8674
25 2E0P CTT 3.88601
26 6FOF LAT 4.08163
27 4D1J DGJ 4.14508
28 3LPF Z77 4.14508
29 6BK3 B2S 4.14508
30 5NLD LBT 4.31655
31 1W6P NDG GAL 4.47761
32 1W6M GAL 4.47761
33 2O9R TCB 4.66321
34 5BXA MAN 4.66321
35 2NSX IFM 4.66321
36 1V08 NTZ 4.92228
37 5AYI BGC 5.18135
38 3ZXE PGZ 5.26316
39 4CD6 IFM BMA 5.3125
40 4M82 NGB 5.44041
41 4IPN 1FT 5.69948
42 1ULE GLA GAL NAG 6
43 2OYL IDC 6.73575
44 4JIE BMA 6.99482
45 2CET PGI 6.99482
46 3NV3 GAL NAG MAN 7.24638
47 5OKG BG6 7.51295
48 5OKG XYT 7.51295
49 3ZQ9 NOY BGC 7.77202
50 5GNX BGC 9.84456
51 5A67 3PO 10.8491
52 3PTQ NFG 10.8808
53 3P7G MAN 11.6438
54 4WVW SLT 13.1944
55 5A95 BGC BGC BGC 13.4247
56 4PTX BGC 13.7306
57 1C1L GAL BGC 13.8686
58 3CMJ SRT 13.9896
59 3F5K CE5 15.8031
60 1ECE BGC BGC BGC BGC 18.9944
61 1CEN BGC BGC 26.5306
62 3RJY GLC 30.9375
63 4U5I BXP 37.0466
64 4YZT BGC BGC BGC BGC 37.8238
65 6GL0 GLC BGC BGC 39.2749
66 3ZMR GLO BGC BGC XYS BGC XYS XYS 44.0415
67 3AYS CT3 45.7447
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