Receptor
PDB id Resolution Class Description Source Keywords
3ZQ9 1.86 Å EC: 3.2.1.151 STRUCTURE OF A PAENIBACILLUS POLYMYXA XYLOGLUCANASE FROM GLY HYDROLASE FAMILY 44 PAENIBACILLUS POLYMYXA HYDROLASE GH44 XYLOGLUCAN ENDO-GLUCANASE
Ref.: STRUCTURE AND ACTIVITY OF PAENIBACILLUS POLYMYXA XYLOGLUCANASE FROM GLYCOSIDE HYDROLASE FAMILY 44. J.BIOL.CHEM. V. 286 33890 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1521;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:1522;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:1525;
A:1526;
A:1527;
A:1528;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NOY BGC A:1519;
Valid;
none;
Ki = 0.95 uM
326.322 n/a O1C(O...
SO4 A:1523;
A:1524;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZQ9 1.86 Å EC: 3.2.1.151 STRUCTURE OF A PAENIBACILLUS POLYMYXA XYLOGLUCANASE FROM GLY HYDROLASE FAMILY 44 PAENIBACILLUS POLYMYXA HYDROLASE GH44 XYLOGLUCAN ENDO-GLUCANASE
Ref.: STRUCTURE AND ACTIVITY OF PAENIBACILLUS POLYMYXA XYLOGLUCANASE FROM GLYCOSIDE HYDROLASE FAMILY 44. J.BIOL.CHEM. V. 286 33890 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2YJQ Ki = 5.2 uM OXZ BGC BGC n/a n/a
2 2YIH - BGC BGC BGC XYS BGC BGC n/a n/a
3 3ZQ9 Ki = 0.95 uM NOY BGC n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2YJQ Ki = 5.2 uM OXZ BGC BGC n/a n/a
2 2YIH - BGC BGC BGC XYS BGC BGC n/a n/a
3 3ZQ9 Ki = 0.95 uM NOY BGC n/a n/a
4 2EJ1 - CE6 C36 H62 O31 C(C1C(C(C(....
5 2EEX - CE5 C30 H52 O26 C([C@@H]1[....
6 2E0P - CTT C24 H42 O21 C([C@@H]1[....
7 2EO7 - CTT C24 H42 O21 C([C@@H]1[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2YJQ Ki = 5.2 uM OXZ BGC BGC n/a n/a
2 2YIH - BGC BGC BGC XYS BGC BGC n/a n/a
3 3ZQ9 Ki = 0.95 uM NOY BGC n/a n/a
4 2EJ1 - CE6 C36 H62 O31 C(C1C(C(C(....
5 2EEX - CE5 C30 H52 O26 C([C@@H]1[....
6 2E0P - CTT C24 H42 O21 C([C@@H]1[....
7 2EO7 - CTT C24 H42 O21 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOY BGC; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 NOY BGC 1 1
2 MAN MNM 0.654545 1
3 M3M 0.545455 0.75
4 LB2 0.545455 0.75
5 MAN GLC 0.545455 0.75
6 IFM BMA 0.542373 0.829787
7 BMA IFM 0.542373 0.829787
8 IFM BGC 0.542373 0.829787
9 TRE 0.520833 0.75
10 9MR 0.516667 0.791667
11 NOJ GLC 0.508197 0.851064
12 GLC DMJ 0.508197 0.851064
13 GLC BGC BGC BGC BGC BGC BGC 0.5 0.75
14 BGC BGC BGC 0.5 0.75
15 BGC BGC BGC ASO BGC BGC ASO 0.5 0.75
16 BGC BGC BGC GLC BGC BGC 0.5 0.75
17 GLC BGC BGC BGC 0.5 0.75
18 BGC BGC BGC BGC BGC 0.5 0.75
19 BMA MAN 0.491525 0.695652
20 DOM 0.491525 0.717391
21 GLC IFM 0.483871 0.847826
22 MAN IFM 0.483871 0.847826
23 GAL FUC 0.483333 0.711111
24 BGC BGC GLC 0.47619 0.75
25 5QP 0.47541 0.673913
26 MDM 0.474576 0.717391
27 M13 0.474576 0.717391
28 GAL MBG 0.474576 0.717391
29 GLA MBG 0.473684 0.717391
30 2M4 0.473684 0.75
31 BGC BGC 0.473684 0.75
32 LAT GLA 0.473684 0.75
33 MAN MAN 0.473684 0.75
34 BMA MAN MAN 0.46875 0.75
35 BGC OXZ 0.467742 0.716981
36 ISX 0.467742 0.808511
37 LBT 0.465517 0.75
38 GLA GLA 0.465517 0.75
39 BGC BMA 0.465517 0.75
40 BGC GLC 0.465517 0.75
41 CBI 0.465517 0.75
42 GAL GLC 0.465517 0.75
43 GLA GAL 0.465517 0.75
44 B2G 0.465517 0.75
45 BMA BMA 0.465517 0.75
46 GLC GAL 0.465517 0.75
47 LAT 0.465517 0.75
48 MAL 0.465517 0.75
49 BGC GAL 0.465517 0.75
50 N9S 0.465517 0.75
51 MAB 0.465517 0.75
52 MAL MAL 0.465517 0.733333
53 CBK 0.465517 0.75
54 BMA GAL 0.465517 0.75
55 GAL BGC 0.465517 0.75
56 GLC BGC 0.465517 0.75
57 BMA BMA MAN 0.459016 0.733333
58 MMA MAN 0.45 0.717391
59 DR5 0.45 0.717391
60 RZM 0.45 0.74
61 NOK GAL 0.449275 0.796296
62 G2I 0.449275 0.8125
63 GAL NOK 0.449275 0.796296
64 G3I 0.449275 0.8125
65 GAL NGA 0.439394 0.854167
66 GAL A2G 0.439394 0.854167
67 A2G GAL 0.439394 0.854167
68 CTR 0.435484 0.75
69 BMA BMA BMA 0.435484 0.75
70 CT3 0.435484 0.75
71 U63 0.435484 0.6875
72 GLC GLC BGC GLC GLC GLC GLC 0.435484 0.75
73 GLC BGC GLC 0.435484 0.75
74 MLR 0.435484 0.75
75 MAN BMA BMA 0.435484 0.75
76 GLC GLC GLC GLC GLC 0.435484 0.75
77 BGC GLC GLC 0.435484 0.75
78 GLC GLC BGC 0.435484 0.75
79 CTT 0.435484 0.75
80 BGC GLC GLC GLC GLC 0.435484 0.75
81 MAN MAN BMA BMA BMA BMA 0.435484 0.75
82 GLC GLC GLC GLC GLC GLC GLC 0.435484 0.75
83 GLC GAL GAL 0.435484 0.75
84 MAN BMA BMA BMA BMA 0.435484 0.75
85 B4G 0.435484 0.75
86 CEX 0.435484 0.75
87 BMA BMA BMA BMA BMA 0.435484 0.75
88 DXI 0.435484 0.75
89 GLC BGC BGC BGC BGC BGC 0.435484 0.75
90 CEY 0.435484 0.75
91 GLC BGC BGC 0.435484 0.75
92 GLC GLC GLC GLC GLC GLC GLC GLC 0.435484 0.75
93 GLC BGC BGC BGC BGC 0.435484 0.75
94 BGC BGC BGC BGC BGC BGC 0.435484 0.75
95 BGC BGC BGC GLC 0.435484 0.75
96 BMA MAN BMA 0.435484 0.75
97 CE6 0.435484 0.75
98 CE5 0.435484 0.75
99 BMA BMA BMA BMA BMA BMA 0.435484 0.75
100 GLA GAL GLC 0.435484 0.75
101 BGC GLC GLC GLC 0.435484 0.75
102 BGC GLC GLC GLC GLC GLC GLC 0.435484 0.75
103 MTT 0.435484 0.75
104 GAL GAL GAL 0.435484 0.75
105 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.435484 0.75
106 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.435484 0.75
107 MT7 0.435484 0.75
108 CE8 0.435484 0.75
109 GLC 7LQ 0.430769 0.673913
110 ABL 0.430769 0.857143
111 BMA BMA BMA BMA BMA BMA MAN 0.430769 0.733333
112 CGC 0.430769 0.711111
113 MAN BMA BMA BMA BMA BMA 0.430769 0.733333
114 BMA FRU 0.428571 0.653061
115 FRU GAL 0.428571 0.653061
116 MAN DGO 0.428571 0.695652
117 GLA EGA 0.428571 0.717391
118 GLA GAL GAL 0.424242 0.75
119 GLA GAL BGC 0.424242 0.75
120 MAN MAN BMA 0.421875 0.75
121 MAL EDO 0.421875 0.717391
122 MAN 7D1 0.419355 0.680851
123 GAL MGC 0.41791 0.82
124 FMO 0.415385 0.673469
125 OXZ BGC BGC 0.408451 0.735849
126 FUC GAL GLA 0.405797 0.733333
127 FUC GLA GLA 0.405797 0.733333
128 GLA GAL FUC 0.405797 0.733333
129 GAL GAL FUC 0.405797 0.733333
130 GLA GLA FUC 0.405797 0.733333
131 GLA MAN ABE 0.405405 0.702128
132 GLA MMA ABE 0.405405 0.673469
133 T6P 0.403226 0.611111
134 BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.75
135 BGC BGC BGC BGC 0.4 0.75
136 NAG BMA 0.4 0.769231
137 G2F BGC BGC BGC BGC BGC 0.4 0.673469
138 MAN MMA MAN 0.4 0.717391
139 GLC GLC GLC GLC 0.4 0.75
140 FUC BGC GAL 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZQ9; Ligand: NOY BGC; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 3zq9.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E9L OLA 0.001353 0.45313 1.49254
2 2E9L BGC 0.001648 0.44924 1.49254
3 2E9L PLM 0.001612 0.4485 1.49254
4 3AXX CBI 0.007619 0.40679 1.96507
5 1V08 NTZ 0.0006334 0.43216 2.53906
6 2CET PGI 0.0002754 0.46625 2.77778
7 4YHG CT3 0.002867 0.43085 2.82776
8 4BQ4 AAL GAL AAL GAL 0.002943 0.42174 2.8626
9 5L77 GUX 0.0002961 0.45085 3.23232
10 2O9R TCB 0.001412 0.41365 3.62595
11 5AYI BGC 0.0003073 0.40346 3.71991
12 3AI0 PNW 0.001449 0.4075 4.31212
13 3GNP SOG 0.000337 0.42894 4.5082
14 4PTX BGC 0.0009288 0.41712 5.0885
15 5D9O BGC BGC BGC BGC 0.006822 0.42008 5.09915
16 1W9D SEH 0.00133 0.41676 5.58882
17 3PTQ NFG 0.0009183 0.41995 6.33663
18 2CER PGI 0.001296 0.44495 6.95297
19 3UG4 AHR 0.0009428 0.41668 8.13492
20 2VRQ XYP XYP AHR 0.001924 0.40825 8.46774
21 3F5K CE5 0.0007518 0.45238 10.8108
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