Receptor
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
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: 3.2.1.4 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: NOY BGC; Similar ligands found: 49
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 NOJ GLC 0.516129 0.84
5 BQZ 0.5 0.638298
6 GAL GLA 0.5 0.702128
7 GLC DMJ 0.492063 0.84
8 FUC GAL 0.491803 0.666667
9 MBG GLA 0.482759 0.673469
10 MAN G63 0.476923 0.792453
11 GDQ GLC 0.476923 0.773585
12 9MR 0.47619 0.78
13 GLC IFM 0.46875 0.836735
14 BGC BGC BGC BGC BGC BGC 0.460317 0.702128
15 BGC BGC BGC 0.460317 0.702128
16 BGC BGC BGC BGC BGC BGC BGC 0.460317 0.702128
17 GLC BGC BGC BGC 0.460317 0.702128
18 BGC BGC BGC BGC BGC 0.460317 0.702128
19 MGL GAL 0.459016 0.673469
20 RZM 0.459016 0.730769
21 BGC GLA GAL 0.457627 0.702128
22 RR7 GLC 0.451613 0.673469
23 MAN MAN 0.442623 0.666667
24 5QP 0.4375 0.632653
25 MBG GAL 0.435484 0.673469
26 BGC OXZ 0.430769 0.709091
27 ISX 0.430769 0.795918
28 7D1 MAN 0.428571 0.64
29 MAN BMA BMA 0.426471 0.673469
30 NOK GAL 0.424658 0.803571
31 GLC GLC GLC GLC BGC GLC GLC 0.421875 0.702128
32 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.421875 0.702128
33 MAN BMA BMA BMA BMA BMA BMA 0.421875 0.702128
34 GLC 7LQ 0.41791 0.632653
35 GCU BGC 0.41791 0.6875
36 CJX 0.41791 0.788462
37 G2I 0.416667 0.8
38 G3I 0.416667 0.8
39 MAN IPD MAN 0.415385 0.618182
40 FRU BMA 0.415385 0.615385
41 GLC EDO GLC 0.409091 0.673469
42 NAG BMA 0.408451 0.759259
43 G2F BGC BGC BGC BGC BGC 0.408451 0.634615
44 MAN MAN BMA 0.408451 0.673469
45 GLC G6P 0.40625 0.618182
46 A2G GAL 0.405797 0.84
47 AHR FUB 0.403509 0.612245
48 NDG GAL 0.4 0.688525
49 BMA MAN MAN 0.4 0.702128
Similar Ligands (3D)
Ligand no: 1; Ligand: NOY BGC; Similar ligands found: 69
No: Ligand Similarity coefficient
1 BGC BGC 0.9861
2 GLC BGC 0.9717
3 SHG BGC 0.9671
4 ABL 0.9654
5 BMA BGC 0.9561
6 GLC GAL 0.9473
7 GCS GCS 0.9471
8 PA1 GCS 0.9462
9 BGC GAL 0.9460
10 SGC BGC 0.9387
11 IFM BMA 0.9354
12 BGC Z9D 0.9349
13 MGL SGC 0.9315
14 BMA GAL 0.9276
15 SA0 0.9245
16 BMA BMA 0.9240
17 GAL NGT 0.9237
18 NGT GAL 0.9208
19 FRU GAL 0.9189
20 BMA IFM 0.9123
21 145 0.9111
22 MAN BMA 0.9110
23 GLO BGC 0.9062
24 43S 0.9020
25 IDC 0.8972
26 NAG GAL 0.8959
27 6EN 0.8958
28 GAL NOK 0.8907
29 NAG GCD 0.8905
30 581 0.8886
31 NAG GC4 0.8882
32 SGC GLC 0.8863
33 38E 0.8862
34 GAL GC2 0.8847
35 GWD 0.8835
36 NAG BDP 0.8834
37 6J3 0.8834
38 LAM 0.8825
39 BEM BEM 0.8811
40 GRI 0.8807
41 XYP XYP 0.8806
42 NDG GAD 0.8772
43 IXM 0.8771
44 NGA GCD 0.8771
45 GAL GAL 0.8769
46 CZ0 0.8761
47 NGA GAL 0.8729
48 4WS GAL 0.8715
49 XDL XYP 0.8709
50 NFG 0.8705
51 MHD GAL 0.8704
52 BEM LGU 0.8689
53 NAG GAD 0.8651
54 U19 0.8648
55 113 0.8645
56 JRO 0.8643
57 GLA GLA 0.8617
58 ZJB 0.8612
59 LOG GAL 0.8607
60 NKH 0.8606
61 XYS XYP 0.8603
62 GAL NAG 0.8595
63 18E 0.8590
64 MNY 0.8590
65 XTS 0.8582
66 9CE 0.8580
67 UL1 0.8544
68 LI4 0.8542
69 TXQ 0.8522
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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