Receptor
PDB id Resolution Class Description Source Keywords
2YJQ 2.25 Å EC: 3.2.1.4 STRUCTURE OF A PAENIBACILLUS POLYMYXA XYLOGLUCANASE FROM GLY 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)...
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...
BGC OXZ BGC C:1;
D:1;
 Valid;
Valid;
 none;
none;
 Ki = 5.2 uM
473.428 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZQ9 1.86 Å EC: 3.2.1.4 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 46 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 43 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 32 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 (2D)
Ligand no: 1; Ligand: BGC OXZ BGC; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC OXZ BGC 1 1
2 BGC OXZ 0.836364 0.979167
3 BGC GLA GAL 0.62069 0.6875
4 G3I 0.594203 0.857143
5 G2I 0.594203 0.857143
6 MAN BMA BMA BMA BMA BMA BMA 0.571429 0.6875
7 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.6875
8 GLC GLC GLC GLC BGC GLC GLC 0.571429 0.6875
9 MAN BMA BMA 0.567164 0.693878
10 MGL GAL 0.539683 0.66
11 RR7 GLC 0.53125 0.729167
12 BGC 5VQ GAL GLA 0.521739 0.634615
13 G2F SHG BGC BGC 0.521739 0.634615
14 G2F BGC BGC BGC BGC BGC 0.521127 0.622642
15 GLC EDO GLC 0.507463 0.693878
16 LAG 0.506667 0.807018
17 GLC NBU GAL GLA 0.5 0.611111
18 BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.6875
19 XYS GLC GLC 0.493333 0.673469
20 FRU BGC BGC BGC 0.493151 0.686275
21 BGC XGP 0.492754 0.636364
22 GLC GLC G6D ADH GLC GLC 0.480519 0.678571
23 BMA BMA BMA BMA GLA 0.467532 0.6875
24 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.467532 0.6875
25 9MR 0.463768 0.836735
26 BQZ 0.459016 0.625
27 GLC GLC GLC GLC GLC 0.454545 0.6875
28 BGC GLC GLC GLC 0.454545 0.6875
29 DMU 0.447368 0.607143
30 UMQ 0.447368 0.607143
31 LMT 0.447368 0.607143
32 LMU 0.447368 0.607143
33 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.447059 0.729167
34 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.447059 0.729167
35 BGC BGC BGC BGC BGC XYS 0.447059 0.729167
36 RCB 0.444444 0.655738
37 BGC GAL GLA 0.444444 0.6875
38 GPM GLC 0.444444 0.654545
39 SOR GLC GLC 0.441558 0.708333
40 GAL GLA 0.439394 0.6875
41 CM5 0.439024 0.666667
42 MA4 0.433735 0.666667
43 GLO GLC GLC GLC 0.433735 0.693878
44 BGC GAL NGA GAL 0.433735 0.690909
45 6UZ 0.43038 0.641509
46 GLC BGC BGC 0.43038 0.693878
47 5QP 0.428571 0.653061
48 MBG GLA 0.424242 0.66
49 BGC BGC BGC XYS BGC XYS 0.423529 0.729167
50 ISX 0.422535 0.816327
51 MGL SGC BGC BGC 0.421687 0.622642
52 BGC GLC AGL GLC GLC GLC 0.420455 0.678571
53 NPJ 0.419753 0.655738
54 BGC BGC BGC XYS 0.416667 0.729167
55 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.413333 0.708333
56 NAG GAL BGC GAL 0.411765 0.690909
57 GLO GLC GLC 0.409639 0.693878
58 BMA BMA BMA BMA GLA BMA GLA 0.409091 0.647059
59 BGC BGC BGC BGC BGC 0.408451 0.6875
60 BGC BGC BGC 0.408451 0.6875
61 BGC BGC BGC BGC BGC BGC BGC 0.408451 0.6875
62 GLC BGC BGC BGC 0.408451 0.6875
63 BGC BGC BGC BGC BGC BGC 0.408451 0.6875
64 GTM BGC BGC 0.407407 0.622642
65 RZM 0.405797 0.75
66 BGC GAL GLA NGA GAL 0.404494 0.690909
67 GLC GLC GLC G6D ACI GLC GLC 0.404255 0.722222
68 IFM BGC 0.402778 0.803922
69 GLC BGC FUC GAL 0.402597 0.673469
70 BGC GLC GLC 0.402597 0.6875
71 BGC FUC GAL 0.402597 0.673469
72 BMA BMA BMA BMA 0.402597 0.653061
73 BGC GAL NGA 0.402439 0.690909
74 NAG GAL 0.4 0.690909
75 TVD GAL 0.4 0.644068
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC OXZ BGC; Similar ligands found: 6
No: Ligand Similarity coefficient
1 BMA BMA BMA 0.9304
2 GCS GCS GCS 0.9276
3 GLC SHD Z6H 0.9251
4 BMA BMA BGC 0.8985
5 GS1 GLC GS1 0.8871
6 GCU MAV MAW 0.8696
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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