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 O(C1C...
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 9 families.
1 2YJQ Ki = 5.2 uM BGC OXZ BGC n/a n/a
2 2YIH - BGC BGC BGC BGC BGC XYS 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 BGC OXZ BGC n/a n/a
2 2YIH - BGC BGC BGC BGC BGC XYS n/a n/a
3 3ZQ9 Ki = 0.95 uM NOY BGC n/a n/a
4 2EJ1 - BGC BGC BGC BGC BGC BGC n/a n/a
5 2EEX - BGC BGC BGC BGC BGC n/a n/a
6 2E0P - BGC BGC BGC BGC n/a n/a
7 2EO7 - BGC BGC BGC BGC n/a n/a
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 BGC OXZ BGC n/a n/a
2 2YIH - BGC BGC BGC BGC BGC XYS n/a n/a
3 3ZQ9 Ki = 0.95 uM NOY BGC n/a n/a
4 2EJ1 - BGC BGC BGC BGC BGC BGC n/a n/a
5 2EEX - BGC BGC BGC BGC BGC n/a n/a
6 2E0P - BGC BGC BGC BGC n/a n/a
7 2EO7 - BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOY BGC; Similar ligands found: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 NOY BGC 1 1
2 MAN MNM 0.62069 1
3 IFM BMA 0.55 0.82
4 BMA IFM 0.55 0.82
5 IFM BGC 0.55 0.82
6 NOJ GLC 0.516129 0.84
7 GLC BGC 0.5 0.702128
8 GLC GLC 0.5 0.702128
9 M3M 0.5 0.702128
10 GLA GAL 0.5 0.702128
11 LB2 0.5 0.702128
12 MAN GLC 0.5 0.702128
13 BQZ 0.5 0.638298
14 NGR 0.5 0.702128
15 GLA GLA 0.5 0.702128
16 TRE 0.5 0.702128
17 GLC DMJ 0.492063 0.84
18 GAL FUC 0.491803 0.666667
19 GLA MBG 0.482759 0.673469
20 MAN G63 0.476923 0.792453
21 GDQ GLC 0.476923 0.773585
22 9MR 0.47619 0.78
23 BGC BGC 0.47541 0.653061
24 MAN IFM 0.46875 0.836735
25 GLC IFM 0.46875 0.836735
26 BGC BGC BGC GLC BGC BGC 0.460317 0.702128
27 GLC BGC BGC BGC BGC BGC BGC 0.460317 0.702128
28 GLC GLC GLC GLC 0.460317 0.702128
29 BGC BGC BGC BGC BGC BGC 0.460317 0.702128
30 GLC GLC BGC 0.460317 0.702128
31 GLC GLC GLC 0.460317 0.702128
32 MMA MAN 0.459016 0.673469
33 DR5 0.459016 0.673469
34 RZM 0.459016 0.730769
35 BGC GLC 0.457627 0.702128
36 2M4 0.457627 0.702128
37 BMA MAN 0.457627 0.702128
38 LAT GLA 0.457627 0.702128
39 DOM 0.451613 0.673469
40 CBK 0.45 0.702128
41 BGC GAL 0.45 0.702128
42 N9S 0.45 0.702128
43 BGC BMA 0.45 0.702128
44 MAL 0.45 0.702128
45 MAB 0.45 0.702128
46 B2G 0.45 0.702128
47 GAL BGC 0.45 0.702128
48 GLC GAL 0.45 0.702128
49 BMA BMA 0.45 0.702128
50 LAT 0.45 0.702128
51 LBT 0.45 0.702128
52 BMA GAL 0.45 0.702128
53 CBI 0.45 0.702128
54 CGC 0.439394 0.666667
55 5QP 0.4375 0.632653
56 MDM 0.435484 0.673469
57 GAL MBG 0.435484 0.673469
58 M13 0.435484 0.673469
59 MAN MMA 0.435484 0.673469
60 BGC OXZ 0.430769 0.709091
61 ISX 0.430769 0.795918
62 MAN 7D1 0.428571 0.64
63 BMA MAN MAN MAN 0.426471 0.702128
64 GAL NOK 0.424658 0.803571
65 GLA GAL BGC 0.421875 0.702128
66 BGC GLC GLC GLC 0.421875 0.702128
67 GLC BGC BGC 0.421875 0.702128
68 CE8 0.421875 0.702128
69 BMA BMA BMA 0.421875 0.702128
70 MAN BMA BMA 0.421875 0.702128
71 BGC BGC BGC GLC 0.421875 0.702128
72 MTT 0.421875 0.702128
73 MLR 0.421875 0.702128
74 GLC BGC GLC 0.421875 0.702128
75 GLC GLC GLC GLC GLC 0.421875 0.702128
76 MAN BMA BMA BMA BMA BMA 0.421875 0.702128
77 B4G 0.421875 0.702128
78 GAL GAL GAL 0.421875 0.702128
79 MAN MAN BMA BMA BMA BMA 0.421875 0.702128
80 CTR 0.421875 0.702128
81 CEX 0.421875 0.702128
82 GLA GAL GLC 0.421875 0.702128
83 CE5 0.421875 0.702128
84 CEY 0.421875 0.702128
85 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.421875 0.702128
86 BGC BGC GLC 0.421875 0.702128
87 BGC GLC GLC 0.421875 0.702128
88 CTT 0.421875 0.702128
89 GLC BGC BGC BGC BGC BGC 0.421875 0.702128
90 GLC GAL GAL 0.421875 0.702128
91 DXI 0.421875 0.702128
92 BGC GLC GLC GLC GLC GLC GLC 0.421875 0.702128
93 BGC BGC BGC BGC 0.421875 0.702128
94 U63 0.421875 0.647059
95 BMA BMA BMA BMA BMA BMA 0.421875 0.702128
96 CT3 0.421875 0.702128
97 MT7 0.421875 0.702128
98 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.421875 0.702128
99 GLC BGC BGC BGC 0.421875 0.702128
100 BGC BGC BGC 0.421875 0.702128
101 GLC BGC BGC BGC BGC 0.421875 0.702128
102 BMA MAN BMA 0.421875 0.702128
103 CE6 0.421875 0.702128
104 BGC GLC GLC GLC GLC 0.421875 0.702128
105 MAN BMA BMA BMA BMA 0.421875 0.702128
106 BMA BMA BMA BMA BMA 0.421875 0.702128
107 GLC 7LQ 0.41791 0.632653
108 G2I 0.416667 0.8
109 G3I 0.416667 0.8
110 BMA FRU 0.415385 0.615385
111 GLA EGA 0.415385 0.673469
112 FRU GAL 0.415385 0.615385
113 W9T 0.415385 0.615385
114 BMA BMA MAN 0.409091 0.702128
115 MAN MAN BMA 0.409091 0.702128
116 MAL EDO 0.409091 0.673469
117 A2G GAL 0.408451 0.759259
118 NAG BMA 0.408451 0.759259
119 G2F BGC BGC BGC BGC BGC 0.408451 0.634615
120 NAG GAL 0.405797 0.84
121 GAL A2G 0.405797 0.84
122 GAL NAG 0.405797 0.84
123 GAL NGA 0.405797 0.84
124 BGC BGC BGC BGC BGC BGC BGC 0.402985 0.702128
125 FMO 0.402985 0.634615
126 BGC BGC BGC BGC BGC 0.402985 0.702128
127 MAN MAN MAN 0.4 0.702128
128 MAN BMA MAN 0.4 0.702128
129 NDG GAL 0.4 0.688525
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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