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 O(C1C...
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 9 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 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
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 5 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: 135
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 G2I 0.594203 0.857143
5 G3I 0.594203 0.857143
6 GLC BGC BGC 0.571429 0.6875
7 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.6875
8 GLC GLC BGC 0.571429 0.6875
9 CTT 0.571429 0.6875
10 BGC BGC GLC 0.571429 0.6875
11 MAN BMA BMA 0.571429 0.6875
12 BGC BGC BGC 0.571429 0.6875
13 GLC BGC BGC BGC BGC 0.571429 0.6875
14 CT3 0.571429 0.6875
15 MAN MAN BMA BMA BMA BMA 0.571429 0.6875
16 BGC GLC GLC 0.571429 0.6875
17 BMA BMA BMA BMA BMA BMA 0.571429 0.6875
18 MLR 0.571429 0.6875
19 B4G 0.571429 0.6875
20 BGC BGC BGC BGC 0.571429 0.6875
21 GLC BGC GLC 0.571429 0.6875
22 GAL GAL GAL 0.571429 0.6875
23 BGC GLC GLC GLC GLC 0.571429 0.6875
24 CE8 0.571429 0.6875
25 DXI 0.571429 0.6875
26 MAN BMA BMA BMA BMA 0.571429 0.6875
27 BMA BMA BMA BMA BMA 0.571429 0.6875
28 MAN BMA BMA BMA BMA BMA 0.571429 0.6875
29 BGC BGC BGC BGC BGC BGC 0.571429 0.6875
30 BGC GLC GLC GLC 0.571429 0.6875
31 GLA GAL GLC 0.571429 0.6875
32 CEY 0.571429 0.6875
33 BGC BGC BGC BGC BGC 0.571429 0.6875
34 GLC GAL GAL 0.571429 0.6875
35 GLC GLC GLC GLC GLC 0.571429 0.6875
36 CEX 0.571429 0.6875
37 CE5 0.571429 0.6875
38 CE6 0.571429 0.6875
39 GLC BGC BGC BGC BGC BGC 0.571429 0.6875
40 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.6875
41 CTR 0.571429 0.6875
42 BMA MAN BMA 0.571429 0.6875
43 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.6875
44 MT7 0.571429 0.6875
45 GLC BGC BGC BGC 0.571429 0.6875
46 BMA BMA BMA 0.571429 0.6875
47 GLA GAL BGC 0.571429 0.6875
48 MTT 0.571429 0.6875
49 BGC BGC BGC GLC 0.571429 0.6875
50 DR5 0.539683 0.66
51 MMA MAN 0.539683 0.66
52 DOM 0.53125 0.729167
53 GLA GAL BGC 5VQ 0.521739 0.634615
54 G2F BGC BGC BGC BGC BGC 0.521127 0.622642
55 GLA EGA 0.515152 0.66
56 CBK 0.507937 0.6875
57 LBT 0.507937 0.6875
58 MAL 0.507937 0.6875
59 N9S 0.507937 0.6875
60 GLC GAL 0.507937 0.6875
61 GLA GAL 0.507937 0.6875
62 GLA GLA 0.507937 0.6875
63 GAL BGC 0.507937 0.6875
64 BGC GAL 0.507937 0.6875
65 LAT 0.507937 0.6875
66 B2G 0.507937 0.6875
67 CBI 0.507937 0.6875
68 MAB 0.507937 0.6875
69 BMA GAL 0.507937 0.6875
70 BGC BMA 0.507937 0.6875
71 MAL EDO 0.507463 0.693878
72 GLC GLC XYP 0.506849 0.6875
73 LAG 0.506667 0.807018
74 BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.6875
75 GLA GAL GLC NBU 0.5 0.611111
76 GLC GLC XYS 0.493333 0.673469
77 BGC BGC BGC FRU 0.493151 0.686275
78 GLO GLC GLC GLC 0.467532 0.708333
79 SOR GLC GLC GLC 0.467532 0.708333
80 BMA BMA GLA BMA BMA 0.467532 0.6875
81 9MR 0.463768 0.836735
82 BMA BMA 0.462687 0.673469
83 BGC BGC 0.462687 0.673469
84 BQZ 0.459016 0.625
85 GLC GLC GLC BGC 0.454545 0.6875
86 MVP 0.450704 0.690909
87 DMU 0.447368 0.607143
88 UMQ 0.447368 0.607143
89 LMT 0.447368 0.607143
90 LMU 0.447368 0.607143
91 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.447059 0.729167
92 BGC BGC BGC XYS BGC BGC 0.447059 0.729167
93 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.447059 0.729167
94 GLA GAL GAL 0.444444 0.6875
95 RCB 0.444444 0.655738
96 ABD 0.44186 0.703704
97 SOR GLC GLC 0.441558 0.708333
98 NGR 0.439394 0.6875
99 MAN GLC 0.439394 0.6875
100 M3M 0.439394 0.6875
101 LB2 0.439394 0.6875
102 CM5 0.439024 0.666667
103 U63 0.434783 0.634615
104 MA4 0.433735 0.666667
105 TRE 0.431034 0.6875
106 6UZ 0.43038 0.641509
107 5QP 0.428571 0.653061
108 2M4 0.424242 0.6875
109 GLA MBG 0.424242 0.66
110 ISX 0.422535 0.816327
111 BGC BGC SGC MGL 0.421687 0.622642
112 MGL SGC GLC GLC 0.421687 0.622642
113 MGL SGC BGC BGC 0.421687 0.622642
114 NPJ 0.419753 0.655738
115 BGC BGC XYS BGC 0.416667 0.729167
116 BGC BGC BGC XYS GAL 0.413793 0.729167
117 GAL BGC NAG GAL 0.411765 0.690909
118 GLO GLC GLC 0.409639 0.693878
119 GLC BGC BGC BGC BGC BGC BGC 0.408451 0.6875
120 BGC BGC BGC GLC BGC BGC 0.408451 0.6875
121 GTM BGC BGC 0.407407 0.622642
122 RZM 0.405797 0.75
123 GAL NGA GLA BGC GAL 0.404494 0.690909
124 GLC GLC G6D ACI GLC GLC GLC 0.404255 0.722222
125 BMA IFM 0.402778 0.803922
126 IFM BMA 0.402778 0.803922
127 IFM BGC 0.402778 0.803922
128 BMA BMA BMA BMA 0.402597 0.653061
129 FUC BGC GAL 0.402597 0.673469
130 NGA GAL BGC 0.402439 0.690909
131 8VZ 0.4 0.644068
132 GAL NDG 0.4 0.690909
133 NLC 0.4 0.690909
134 NDG GAL 0.4 0.690909
135 BMA MAN MAN MAN 0.4 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZQ9; Ligand: NOY BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3zq9.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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