Receptor
PDB id Resolution Class Description Source Keywords
4N2R 1.2 Å EC: 3.2.1.55 CRYSTAL STRUCTURE OF THE ALPHA-L-ARABINOFURANOSIDASE UMABF62 USTILAGO MAYDIS IN COMPLEX WITH L-ARABINOFURANOSE USTILAGO MAYDIS BETA-PROPELLER HYDROLASE HEMICELLULOSE BINDING
Ref.: FIRST STRUCTURAL INSIGHTS INTO ALPHA-L-ARABINOFURAN FROM THE TWO GH62 GLYCOSIDE HYDROLASE SUBFAMILIES. J.BIOL.CHEM. V. 289 5261 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AHR A:403;
Valid;
none;
submit data
150.13 C5 H10 O5 C([C@...
CA A:401;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FUB A:402;
Valid;
none;
submit data
150.13 C5 H10 O5 C([C@...
TRS A:404;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N2R 1.2 Å EC: 3.2.1.55 CRYSTAL STRUCTURE OF THE ALPHA-L-ARABINOFURANOSIDASE UMABF62 USTILAGO MAYDIS IN COMPLEX WITH L-ARABINOFURANOSE USTILAGO MAYDIS BETA-PROPELLER HYDROLASE HEMICELLULOSE BINDING
Ref.: FIRST STRUCTURAL INSIGHTS INTO ALPHA-L-ARABINOFURAN FROM THE TWO GH62 GLYCOSIDE HYDROLASE SUBFAMILIES. J.BIOL.CHEM. V. 289 5261 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4N2R - FUB C5 H10 O5 C([C@H]1[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4N2R - FUB C5 H10 O5 C([C@H]1[C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3WN2 - XYP XYP XYP XYP XYP n/a n/a
2 3WN1 - XYP XYP XYP n/a n/a
3 3WN0 - FUB C5 H10 O5 C([C@H]1[C....
4 4O8P - XYP XYP XYP XYP n/a n/a
5 4O8O - AHR C5 H10 O5 C([C@H]1[C....
6 4N2R - FUB C5 H10 O5 C([C@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AHR; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 Z6J 1 1
2 RIB 1 1
3 AHR 1 1
4 FUB 1 1
5 32O 1 1
6 MAN 0.653846 0.866667
7 BGC 0.653846 0.866667
8 GAL 0.653846 0.866667
9 ALL 0.653846 0.866667
10 WOO 0.653846 0.866667
11 GIV 0.653846 0.866667
12 BMA 0.653846 0.866667
13 GLA 0.653846 0.866667
14 GXL 0.653846 0.866667
15 GLC 0.653846 0.866667
16 FUB AHR 0.486486 0.875
17 AHR AHR 0.486486 0.875
18 GAF 0.483871 0.764706
19 GCS 0.483871 0.684211
20 G3F 0.483871 0.764706
21 PA1 0.483871 0.684211
22 SHG 0.483871 0.764706
23 G2F 0.483871 0.764706
24 1GN 0.483871 0.684211
25 2FG 0.483871 0.764706
26 X6X 0.483871 0.684211
27 2H5 0.483871 0.764706
28 3MG 0.46875 0.764706
29 SR1 0.466667 0.764706
30 2GS 0.454545 0.764706
31 AHR AHR AHR 0.45 0.875
32 FUB AHR AHR 0.45 0.875
33 RP5 0.441176 0.675
34 ABF 0.441176 0.675
35 HSX 0.441176 0.675
36 GAL BGC 0.439024 0.742857
37 MAL MAL 0.439024 0.722222
38 GAL GLC 0.439024 0.742857
39 CBK 0.439024 0.742857
40 MAL 0.439024 0.742857
41 N9S 0.439024 0.742857
42 BMA GAL 0.439024 0.742857
43 BGC GLC 0.439024 0.742857
44 GLA GAL 0.439024 0.742857
45 LAT 0.439024 0.742857
46 BGC BMA 0.439024 0.742857
47 BGC GAL 0.439024 0.742857
48 CBI 0.439024 0.742857
49 GLA GLA 0.439024 0.742857
50 LBT 0.439024 0.742857
51 GLC GAL 0.439024 0.742857
52 BMA BMA 0.439024 0.742857
53 MAB 0.439024 0.742857
54 GLC BGC 0.439024 0.742857
55 B2G 0.439024 0.742857
56 TRE 0.424242 0.742857
57 YIO 0.419355 0.757576
58 GLF 0.40625 0.735294
59 ALX 0.405405 0.619048
60 BNX 0.405405 0.619048
61 M3M 0.404762 0.742857
62 MAN GLC 0.404762 0.742857
63 LB2 0.404762 0.742857
64 GLA GAL GLC 0.4 0.742857
65 ASO 0.4 0.757576
66 MTT 0.4 0.742857
67 DXI 0.4 0.742857
68 CEX 0.4 0.742857
69 CE6 0.4 0.742857
70 MAN BMA BMA BMA BMA 0.4 0.742857
71 BGC BGC BGC BGC BGC BGC 0.4 0.742857
72 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.742857
73 BGC GLC GLC GLC GLC 0.4 0.742857
74 GLC GLC GLC GLC GLC GLC GLC 0.4 0.742857
75 GAL GAL GAL 0.4 0.742857
76 MAN MAN BMA BMA BMA BMA 0.4 0.742857
77 BMA BMA BMA BMA BMA 0.4 0.742857
78 B4G 0.4 0.742857
79 BGC GLC GLC GLC GLC GLC GLC 0.4 0.742857
80 GLC GAL GAL 0.4 0.742857
81 BMA MAN BMA 0.4 0.742857
82 BGC GLC GLC 0.4 0.742857
83 GLC BGC BGC BGC BGC BGC 0.4 0.742857
84 CTT 0.4 0.742857
85 GLC GLC BGC GLC GLC GLC GLC 0.4 0.742857
86 CT3 0.4 0.742857
87 GLC BGC BGC 0.4 0.742857
88 GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.742857
89 GLC BGC GLC 0.4 0.742857
90 CEY 0.4 0.742857
91 MLR 0.4 0.742857
92 BMA BMA MAN 0.4 0.722222
93 MAN BMA BMA 0.4 0.742857
94 GLC GLC GLC GLC GLC 0.4 0.742857
95 BGC GLC GLC GLC 0.4 0.742857
96 GLC GLC BGC 0.4 0.742857
97 BMA BMA BMA BMA BMA BMA 0.4 0.742857
98 CE5 0.4 0.742857
99 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.742857
100 CTR 0.4 0.742857
101 GLC BGC BGC BGC BGC 0.4 0.742857
102 BGC BGC BGC GLC 0.4 0.742857
103 BMA BMA BMA 0.4 0.742857
104 MT7 0.4 0.742857
105 CE8 0.4 0.742857
Ligand no: 2; Ligand: FUB; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 Z6J 1 1
2 RIB 1 1
3 AHR 1 1
4 FUB 1 1
5 32O 1 1
6 MAN 0.653846 0.866667
7 BGC 0.653846 0.866667
8 GAL 0.653846 0.866667
9 ALL 0.653846 0.866667
10 WOO 0.653846 0.866667
11 GIV 0.653846 0.866667
12 BMA 0.653846 0.866667
13 GLA 0.653846 0.866667
14 GXL 0.653846 0.866667
15 GLC 0.653846 0.866667
16 FUB AHR 0.486486 0.875
17 AHR AHR 0.486486 0.875
18 GAF 0.483871 0.764706
19 GCS 0.483871 0.684211
20 G3F 0.483871 0.764706
21 PA1 0.483871 0.684211
22 SHG 0.483871 0.764706
23 G2F 0.483871 0.764706
24 1GN 0.483871 0.684211
25 2FG 0.483871 0.764706
26 X6X 0.483871 0.684211
27 2H5 0.483871 0.764706
28 3MG 0.46875 0.764706
29 SR1 0.466667 0.764706
30 2GS 0.454545 0.764706
31 AHR AHR AHR 0.45 0.875
32 FUB AHR AHR 0.45 0.875
33 RP5 0.441176 0.675
34 ABF 0.441176 0.675
35 HSX 0.441176 0.675
36 GAL BGC 0.439024 0.742857
37 MAL MAL 0.439024 0.722222
38 GAL GLC 0.439024 0.742857
39 CBK 0.439024 0.742857
40 MAL 0.439024 0.742857
41 N9S 0.439024 0.742857
42 BMA GAL 0.439024 0.742857
43 BGC GLC 0.439024 0.742857
44 GLA GAL 0.439024 0.742857
45 LAT 0.439024 0.742857
46 BGC BMA 0.439024 0.742857
47 BGC GAL 0.439024 0.742857
48 CBI 0.439024 0.742857
49 GLA GLA 0.439024 0.742857
50 LBT 0.439024 0.742857
51 GLC GAL 0.439024 0.742857
52 BMA BMA 0.439024 0.742857
53 MAB 0.439024 0.742857
54 GLC BGC 0.439024 0.742857
55 B2G 0.439024 0.742857
56 TRE 0.424242 0.742857
57 YIO 0.419355 0.757576
58 GLF 0.40625 0.735294
59 ALX 0.405405 0.619048
60 BNX 0.405405 0.619048
61 M3M 0.404762 0.742857
62 MAN GLC 0.404762 0.742857
63 LB2 0.404762 0.742857
64 GLA GAL GLC 0.4 0.742857
65 ASO 0.4 0.757576
66 MTT 0.4 0.742857
67 DXI 0.4 0.742857
68 CEX 0.4 0.742857
69 CE6 0.4 0.742857
70 MAN BMA BMA BMA BMA 0.4 0.742857
71 BGC BGC BGC BGC BGC BGC 0.4 0.742857
72 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.742857
73 BGC GLC GLC GLC GLC 0.4 0.742857
74 GLC GLC GLC GLC GLC GLC GLC 0.4 0.742857
75 GAL GAL GAL 0.4 0.742857
76 MAN MAN BMA BMA BMA BMA 0.4 0.742857
77 BMA BMA BMA BMA BMA 0.4 0.742857
78 B4G 0.4 0.742857
79 BGC GLC GLC GLC GLC GLC GLC 0.4 0.742857
80 GLC GAL GAL 0.4 0.742857
81 BMA MAN BMA 0.4 0.742857
82 BGC GLC GLC 0.4 0.742857
83 GLC BGC BGC BGC BGC BGC 0.4 0.742857
84 CTT 0.4 0.742857
85 GLC GLC BGC GLC GLC GLC GLC 0.4 0.742857
86 CT3 0.4 0.742857
87 GLC BGC BGC 0.4 0.742857
88 GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.742857
89 GLC BGC GLC 0.4 0.742857
90 CEY 0.4 0.742857
91 MLR 0.4 0.742857
92 BMA BMA MAN 0.4 0.722222
93 MAN BMA BMA 0.4 0.742857
94 GLC GLC GLC GLC GLC 0.4 0.742857
95 BGC GLC GLC GLC 0.4 0.742857
96 GLC GLC BGC 0.4 0.742857
97 BMA BMA BMA BMA BMA BMA 0.4 0.742857
98 CE5 0.4 0.742857
99 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.742857
100 CTR 0.4 0.742857
101 GLC BGC BGC BGC BGC 0.4 0.742857
102 BGC BGC BGC GLC 0.4 0.742857
103 BMA BMA BMA 0.4 0.742857
104 MT7 0.4 0.742857
105 CE8 0.4 0.742857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N2R; Ligand: FUB; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 4n2r.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4U6D 3DY 0.00006869 0.51428 2.39521
2 4AK7 47N 0.0001254 0.47226 2.39521
3 3F81 STT 0.00419 0.42868 2.39521
4 4A38 BZS 0.01238 0.4008 2.39521
5 1Y9G FRU 0.0003073 0.47835 2.99401
6 3D5Z FUB AHR AHR 0.0005633 0.40821 3.18471
7 5A7V MAN 0.01159 0.40401 3.59281
8 2ADD SUC 0.006589 0.41382 3.89222
9 4S00 AKR 0.01026 0.40628 5.68862
10 5GLN XYS 0.00002737 0.4221 6.28743
11 5GLN XYP XYP XYP 0.00003282 0.40152 6.28743
12 5C2F JTH 0.01144 0.40238 6.47482
13 3PIJ FRU 0.0003231 0.47729 6.58683
14 2YFT DQR 0.0001699 0.44202 6.88623
15 3VSS FRU 0.0041 0.41607 7.48503
16 1PT2 SUC 0.001866 0.41448 7.48503
17 3CV2 OXL 0.01179 0.40371 11.6766
18 1W2T SUC GLA 0.001602 0.42226 14.3713
Pocket No.: 2; Query (leader) PDB : 4N2R; Ligand: AHR; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 4n2r.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4U6D 3DY 0.0009652 0.44179 2.39521
2 4AK7 47N 0.0004171 0.42855 2.39521
3 1Y9G FRU 0.0008195 0.43565 2.99401
4 3PIJ FRU 0.001507 0.42464 6.58683
5 2YFT DQR 0.0005694 0.40282 6.88623
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