Receptor
PDB id Resolution Class Description Source Keywords
2YJQ 2.25 Å EC: 3.2.1.151 STRUCTURE OF A PAENIBACILLUS POLYMYXA XYLOGLUCANASE FROM GLYCOSIDE HYDROLASE FAMILY 44 PAENIBACILLUS POLYMYXA HYDROLASE GH44 ENDO-GLUCANASE CARBOHYDRATE-BINDING PROTEI
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;
B:1521;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:1527;
B:1525;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:1522;
A:1523;
A:1525;
A:1526;
A:1530;
B:1522;
B:1524;
B:1526;
B:1527;
B:1529;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
OXZ BGC BGC A:1518;
B:1518;
Valid;
Valid;
none;
none;
Ki = 5.2 uM
473.428 n/a O1NCC...
PGE A:1529;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
SO4 A:1528;
B:1528;
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: OXZ BGC BGC; Similar ligands found: 148
No: Ligand ECFP6 Tc MDL keys Tc
1 OXZ BGC BGC 1 1
2 BGC OXZ 0.836364 0.979167
3 LAT GLA 0.62069 0.6875
4 G3I 0.594203 0.857143
5 G2I 0.594203 0.857143
6 BGC GLC GLC GLC 0.571429 0.6875
7 BGC BGC BGC BGC BGC BGC 0.571429 0.6875
8 CE6 0.571429 0.6875
9 GLA GAL GLC 0.571429 0.6875
10 CE5 0.571429 0.6875
11 MTT 0.571429 0.6875
12 CTR 0.571429 0.6875
13 GLC GLC GLC GLC GLC 0.571429 0.6875
14 BMA BMA BMA 0.571429 0.6875
15 BGC BGC BGC GLC 0.571429 0.6875
16 BGC GLC GLC 0.571429 0.6875
17 GLC BGC BGC BGC BGC 0.571429 0.6875
18 MT7 0.571429 0.6875
19 BMA BMA BMA BMA BMA BMA 0.571429 0.6875
20 GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.6875
21 GLC BGC BGC 0.571429 0.6875
22 CEY 0.571429 0.6875
23 BMA MAN BMA 0.571429 0.6875
24 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.6875
25 MLR 0.571429 0.6875
26 GAL GAL GAL 0.571429 0.6875
27 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.6875
28 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.6875
29 CE8 0.571429 0.6875
30 DXI 0.571429 0.6875
31 GLC GLC BGC GLC GLC GLC GLC 0.571429 0.6875
32 CT3 0.571429 0.6875
33 MAN BMA BMA BMA BMA 0.571429 0.6875
34 GLC BGC BGC BGC BGC BGC 0.571429 0.6875
35 BGC GLC GLC GLC GLC 0.571429 0.6875
36 MAN MAN BMA BMA BMA BMA 0.571429 0.6875
37 GLC GAL GAL 0.571429 0.6875
38 GLC GLC BGC 0.571429 0.6875
39 GLC BGC GLC 0.571429 0.6875
40 CEX 0.571429 0.6875
41 CTT 0.571429 0.6875
42 MAN BMA BMA 0.571429 0.6875
43 GLC GLC GLC GLC GLC GLC GLC 0.571429 0.6875
44 B4G 0.571429 0.6875
45 BMA BMA BMA BMA BMA 0.571429 0.6875
46 BGC BGC GLC 0.560606 0.6875
47 MMA MAN 0.539683 0.66
48 DR5 0.539683 0.66
49 MAN BMA BMA BMA BMA BMA 0.537313 0.673469
50 BMA BMA BMA BMA BMA BMA MAN 0.537313 0.673469
51 DOM 0.53125 0.729167
52 GLA GAL BGC 5VQ 0.521739 0.634615
53 G2F BGC BGC BGC BGC BGC 0.521127 0.622642
54 GLA EGA 0.515152 0.66
55 MAB 0.507937 0.6875
56 GLA GAL 0.507937 0.6875
57 N9S 0.507937 0.6875
58 GLA GLA 0.507937 0.6875
59 GLC BGC 0.507937 0.6875
60 MAL 0.507937 0.6875
61 BGC BMA 0.507937 0.6875
62 LBT 0.507937 0.6875
63 GLC GAL 0.507937 0.6875
64 MAL MAL 0.507937 0.673469
65 BMA GAL 0.507937 0.6875
66 BGC GAL 0.507937 0.6875
67 CBI 0.507937 0.6875
68 GAL BGC 0.507937 0.6875
69 GAL GLC 0.507937 0.6875
70 BGC GLC 0.507937 0.6875
71 BMA BMA 0.507937 0.6875
72 CBK 0.507937 0.6875
73 LAT 0.507937 0.6875
74 B2G 0.507937 0.6875
75 MAL EDO 0.507463 0.693878
76 GLC GLC XYP 0.506849 0.6875
77 LAG 0.506667 0.807018
78 GLA GAL GLC NBU 0.5 0.611111
79 BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.6875
80 BGC BGC BGC BGC 0.5 0.6875
81 GLC GLC XYS 0.493333 0.673469
82 GLC GLC GLC GLC GLC GLC 0.486486 0.6875
83 SOR GLC GLC GLC 0.467532 0.708333
84 BMA BMA GLA BMA BMA 0.467532 0.6875
85 9MR 0.463768 0.836735
86 BMA MAN 0.462687 0.673469
87 GLC GLC GLC BGC 0.454545 0.6875
88 BGC BGC G2F SHG 0.451219 0.611111
89 MVP 0.450704 0.690909
90 DMU 0.447368 0.607143
91 LMU 0.447368 0.607143
92 LMT 0.447368 0.607143
93 UMQ 0.447368 0.607143
94 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.447059 0.729167
95 BGC BGC BGC XYS BGC BGC 0.447059 0.729167
96 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.447059 0.729167
97 GLA GAL GAL 0.444444 0.6875
98 RCB 0.444444 0.655738
99 GLA GAL BGC 0.444444 0.6875
100 ABD 0.44186 0.703704
101 SOR GLC GLC 0.441558 0.708333
102 M3M 0.439394 0.6875
103 MAN GLC 0.439394 0.6875
104 LB2 0.439394 0.6875
105 CM5 0.439024 0.666667
106 NOJ GLC 0.43662 0.75
107 U63 0.434783 0.634615
108 GLO GLC GLC GLC 0.433735 0.693878
109 MA4 0.433735 0.666667
110 TRE 0.431034 0.6875
111 6UZ 0.43038 0.641509
112 5QP 0.428571 0.653061
113 BGC BGC 0.424242 0.6875
114 MAN MAN 0.424242 0.6875
115 2M4 0.424242 0.6875
116 GLA MBG 0.424242 0.66
117 GLC GLC BGC XYS BGC XYS 0.423529 0.729167
118 BMA IFM 0.422535 0.8
119 ISX 0.422535 0.816327
120 IFM BMA 0.422535 0.8
121 MAN MNM 0.422535 0.735849
122 IFM BGC 0.422535 0.8
123 BGC BGC SGC MGL 0.421687 0.622642
124 MGL SGC GLC GLC 0.421687 0.622642
125 NPJ 0.419753 0.655738
126 GLC DMJ 0.416667 0.75
127 BGC BGC XYS BGC 0.416667 0.729167
128 BGC BGC BGC XYS GAL 0.413793 0.729167
129 GAL BGC NAG GAL 0.411765 0.690909
130 GLO GLC GLC 0.409639 0.693878
131 GLC BGC BGC BGC 0.408451 0.6875
132 BGC BGC BGC BGC BGC 0.408451 0.6875
133 BGC BGC BGC GLC BGC BGC 0.408451 0.6875
134 NOY BGC 0.408451 0.735849
135 BGC BGC BGC 0.408451 0.6875
136 GLC BGC BGC BGC BGC BGC BGC 0.408451 0.6875
137 BGC BGC BGC ASO BGC BGC ASO 0.408451 0.6875
138 GTM BGC BGC 0.407407 0.622642
139 RZM 0.405797 0.75
140 BMA MAN MAN 0.405405 0.6875
141 GAL NGA GLA BGC GAL 0.404494 0.690909
142 GLC GLC G6D ACI GLC GLC GLC 0.404255 0.698113
143 FUC BGC GAL 0.402597 0.673469
144 NGA GAL BGC 0.402439 0.690909
145 NDG GAL 0.4 0.690909
146 GAL NDG 0.4 0.690909
147 8VZ 0.4 0.644068
148 NLC 0.4 0.690909
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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