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