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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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 6F1J Kd = 24 uM EDG C5 H11 N O3 C1[C@@H]([....
2 4N2R - FUB C5 H10 O5 C([C@H]1[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4N2Z - CTR C18 H32 O16 C([C@@H]1[....
2 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 AHR 1 1
2 FUB 1 1
3 32O 1 1
4 Z6J 1 1
5 RIB 1 1
6 GAL 0.653846 0.866667
7 GLC 0.653846 0.866667
8 BMA 0.653846 0.866667
9 WOO 0.653846 0.866667
10 GLA 0.653846 0.866667
11 BGC 0.653846 0.866667
12 MAN 0.653846 0.866667
13 GXL 0.653846 0.866667
14 ALL 0.653846 0.866667
15 GIV 0.653846 0.866667
16 FUB AHR 0.486486 0.875
17 AHR AHR 0.486486 0.875
18 G3F 0.483871 0.764706
19 2FG 0.483871 0.764706
20 1GN 0.483871 0.684211
21 GCS 0.483871 0.684211
22 SHG 0.483871 0.764706
23 2H5 0.483871 0.764706
24 PA1 0.483871 0.684211
25 GAF 0.483871 0.764706
26 X6X 0.483871 0.684211
27 95Z 0.483871 0.684211
28 G2F 0.483871 0.764706
29 3MG 0.46875 0.764706
30 SR1 0.466667 0.764706
31 2GS 0.454545 0.764706
32 FUB AHR AHR 0.45 0.875
33 AHR AHR AHR AHR AHR AHR 0.45 0.875
34 RP5 0.441176 0.675
35 HSX 0.441176 0.675
36 ABF 0.441176 0.675
37 GAL BGC 0.439024 0.742857
38 LBT 0.439024 0.742857
39 CBI 0.439024 0.742857
40 BMA GAL 0.439024 0.742857
41 B2G 0.439024 0.742857
42 GLA GLA 0.439024 0.742857
43 GLC GAL 0.439024 0.742857
44 N9S 0.439024 0.742857
45 BGC BMA 0.439024 0.742857
46 BGC GAL 0.439024 0.742857
47 MAL 0.439024 0.742857
48 MAB 0.439024 0.742857
49 GLA GAL 0.439024 0.742857
50 LAT 0.439024 0.742857
51 CBK 0.439024 0.742857
52 TRE 0.424242 0.742857
53 YIO 0.419355 0.757576
54 GLF 0.40625 0.735294
55 ALX 0.405405 0.619048
56 BNX 0.405405 0.619048
57 LB2 0.404762 0.742857
58 M3M 0.404762 0.742857
59 MAN GLC 0.404762 0.742857
60 NGR 0.404762 0.742857
61 GLA GAL BGC 0.4 0.742857
62 BGC BGC BGC BGC BGC BGC 0.4 0.742857
63 BGC BGC BGC BGC BGC 0.4 0.742857
64 BGC GLC GLC GLC 0.4 0.742857
65 CT3 0.4 0.742857
66 CEY 0.4 0.742857
67 GAL GAL GAL 0.4 0.742857
68 CE6 0.4 0.742857
69 B4G 0.4 0.742857
70 BMA MAN BMA 0.4 0.742857
71 GLC BGC BGC 0.4 0.742857
72 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.742857
73 MAN BMA BMA BMA BMA BMA 0.4 0.742857
74 GLA GAL GLC 0.4 0.742857
75 MT7 0.4 0.742857
76 GLC GLC BGC 0.4 0.742857
77 GLC GAL GAL 0.4 0.742857
78 CEX 0.4 0.742857
79 GLC GLC GLC GLC GLC 0.4 0.742857
80 DXI 0.4 0.742857
81 GLC BGC GLC 0.4 0.742857
82 CE5 0.4 0.742857
83 BGC BGC BGC BGC 0.4 0.742857
84 BGC GLC GLC GLC GLC GLC GLC 0.4 0.742857
85 CE8 0.4 0.742857
86 BGC GLC GLC GLC GLC 0.4 0.742857
87 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.742857
88 CTR 0.4 0.742857
89 BMA BMA BMA 0.4 0.742857
90 GLC BGC BGC BGC BGC BGC 0.4 0.742857
91 BMA BMA BMA BMA BMA 0.4 0.742857
92 CTT 0.4 0.742857
93 BMA BMA BMA BMA BMA BMA 0.4 0.742857
94 BGC GLC GLC 0.4 0.742857
95 MAN MAN BMA BMA BMA BMA 0.4 0.742857
96 GLC BGC BGC BGC BGC 0.4 0.742857
97 ASO 0.4 0.757576
98 BGC BGC GLC 0.4 0.742857
99 BGC BGC BGC 0.4 0.742857
100 MAN BMA BMA 0.4 0.742857
101 MLR 0.4 0.742857
102 BGC BGC BGC GLC 0.4 0.742857
103 MAN BMA BMA BMA BMA 0.4 0.742857
104 GLC BGC BGC BGC 0.4 0.742857
105 MTT 0.4 0.742857
Ligand no: 2; Ligand: FUB; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 AHR 1 1
2 FUB 1 1
3 32O 1 1
4 Z6J 1 1
5 RIB 1 1
6 GAL 0.653846 0.866667
7 GLC 0.653846 0.866667
8 BMA 0.653846 0.866667
9 WOO 0.653846 0.866667
10 GLA 0.653846 0.866667
11 BGC 0.653846 0.866667
12 MAN 0.653846 0.866667
13 GXL 0.653846 0.866667
14 ALL 0.653846 0.866667
15 GIV 0.653846 0.866667
16 FUB AHR 0.486486 0.875
17 AHR AHR 0.486486 0.875
18 G3F 0.483871 0.764706
19 2FG 0.483871 0.764706
20 1GN 0.483871 0.684211
21 GCS 0.483871 0.684211
22 SHG 0.483871 0.764706
23 2H5 0.483871 0.764706
24 PA1 0.483871 0.684211
25 GAF 0.483871 0.764706
26 X6X 0.483871 0.684211
27 95Z 0.483871 0.684211
28 G2F 0.483871 0.764706
29 3MG 0.46875 0.764706
30 SR1 0.466667 0.764706
31 2GS 0.454545 0.764706
32 FUB AHR AHR 0.45 0.875
33 AHR AHR AHR AHR AHR AHR 0.45 0.875
34 RP5 0.441176 0.675
35 HSX 0.441176 0.675
36 ABF 0.441176 0.675
37 GAL BGC 0.439024 0.742857
38 LBT 0.439024 0.742857
39 CBI 0.439024 0.742857
40 BMA GAL 0.439024 0.742857
41 B2G 0.439024 0.742857
42 GLA GLA 0.439024 0.742857
43 GLC GAL 0.439024 0.742857
44 N9S 0.439024 0.742857
45 BGC BMA 0.439024 0.742857
46 BGC GAL 0.439024 0.742857
47 MAL 0.439024 0.742857
48 MAB 0.439024 0.742857
49 GLA GAL 0.439024 0.742857
50 LAT 0.439024 0.742857
51 CBK 0.439024 0.742857
52 TRE 0.424242 0.742857
53 YIO 0.419355 0.757576
54 GLF 0.40625 0.735294
55 ALX 0.405405 0.619048
56 BNX 0.405405 0.619048
57 LB2 0.404762 0.742857
58 M3M 0.404762 0.742857
59 MAN GLC 0.404762 0.742857
60 NGR 0.404762 0.742857
61 GLA GAL BGC 0.4 0.742857
62 BGC BGC BGC BGC BGC BGC 0.4 0.742857
63 BGC BGC BGC BGC BGC 0.4 0.742857
64 BGC GLC GLC GLC 0.4 0.742857
65 CT3 0.4 0.742857
66 CEY 0.4 0.742857
67 GAL GAL GAL 0.4 0.742857
68 CE6 0.4 0.742857
69 B4G 0.4 0.742857
70 BMA MAN BMA 0.4 0.742857
71 GLC BGC BGC 0.4 0.742857
72 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.742857
73 MAN BMA BMA BMA BMA BMA 0.4 0.742857
74 GLA GAL GLC 0.4 0.742857
75 MT7 0.4 0.742857
76 GLC GLC BGC 0.4 0.742857
77 GLC GAL GAL 0.4 0.742857
78 CEX 0.4 0.742857
79 GLC GLC GLC GLC GLC 0.4 0.742857
80 DXI 0.4 0.742857
81 GLC BGC GLC 0.4 0.742857
82 CE5 0.4 0.742857
83 BGC BGC BGC BGC 0.4 0.742857
84 BGC GLC GLC GLC GLC GLC GLC 0.4 0.742857
85 CE8 0.4 0.742857
86 BGC GLC GLC GLC GLC 0.4 0.742857
87 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4 0.742857
88 CTR 0.4 0.742857
89 BMA BMA BMA 0.4 0.742857
90 GLC BGC BGC BGC BGC BGC 0.4 0.742857
91 BMA BMA BMA BMA BMA 0.4 0.742857
92 CTT 0.4 0.742857
93 BMA BMA BMA BMA BMA BMA 0.4 0.742857
94 BGC GLC GLC 0.4 0.742857
95 MAN MAN BMA BMA BMA BMA 0.4 0.742857
96 GLC BGC BGC BGC BGC 0.4 0.742857
97 ASO 0.4 0.757576
98 BGC BGC GLC 0.4 0.742857
99 BGC BGC BGC 0.4 0.742857
100 MAN BMA BMA 0.4 0.742857
101 MLR 0.4 0.742857
102 BGC BGC BGC GLC 0.4 0.742857
103 MAN BMA BMA BMA BMA 0.4 0.742857
104 GLC BGC BGC BGC 0.4 0.742857
105 MTT 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 with APoc: 49
This union binding pocket(no: 1) in the query (biounit: 4n2r.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5UFC DR2 1.6129
2 5AA4 6X4 1.79641
3 4V24 GYR 1.79641
4 4AK7 47N 2.39521
5 4U6D 3DY 2.39521
6 3F81 STT 2.39521
7 4A38 BZS 2.39521
8 4X6K 3XR 2.69461
9 3LIH RAF 2.69461
10 1PFK FBP 2.8125
11 1Y9G FRU 2.99401
12 5FMD NYT 2.99401
13 6A8H AHR AHR AHR 3.42679
14 2J62 GSZ 3.59281
15 5A7V MAN 3.59281
16 4YZ5 DAN 3.59281
17 2ADD SUC 3.89222
18 4UIB GWX 3.90879
19 4SLI CNP 4.19162
20 4PSB GA3 4.51613
21 5UR6 8KM 4.97238
22 5ZQS BXP 4.99076
23 1LBF 137 5.26316
24 3OJI PYV 5.29101
25 6G9I CXX 5.38922
26 1KJ1 MAN 5.50459
27 4QYS PLP SEP 5.65611
28 5GLN XYP XYP XYP 6.28743
29 5GLN XYS 6.28743
30 5C2F JTH 6.47482
31 3PIJ FRU 6.58683
32 2YFT DQR 6.88623
33 3OBK PBG 6.88623
34 3N17 NAG NAG 6.90691
35 1RM6 PCD 7.18563
36 3VSS FRU 7.48503
37 1PT2 SUC 7.48503
38 1IR3 ANP 7.51634
39 3KF3 FRU 8.08383
40 5XHA FRU FRU 8.38323
41 4D7E FAD 8.68263
42 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 9.28144
43 1F9A ATP 10.7143
44 5Z5I XYS 11.3772
45 5Z5I FUB 11.3772
46 3CV2 OXL 11.6766
47 5TBM 79A 13.6752
48 1W2T SUC GLA 14.3713
49 5Z84 PGV 29.7872
Pocket No.: 2; Query (leader) PDB : 4N2R; Ligand: AHR; Similar sites found with APoc: 72
This union binding pocket(no: 2) in the query (biounit: 4n2r.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2WSB NAD 1.1811
2 4QWT ACD 1.49701
3 5UFC DR2 1.6129
4 2YA8 G39 1.79641
5 2Q0D ATP 2.09581
6 4AK7 47N 2.39521
7 4U6D 3DY 2.39521
8 3F81 STT 2.39521
9 1UH4 GLC GLC GLC 2.39521
10 5ABH YWN 2.39521
11 4G2R H1L 2.39521
12 2CHN NGT 2.39521
13 5UF1 FUC GAL NAG 2.42915
14 3VBK 0FX 2.43902
15 3VBK COA 2.43902
16 4X6K 3XR 2.69461
17 3LIH RAF 2.69461
18 2V77 PAY 2.91262
19 5FMD NYT 2.99401
20 1Y9G FRU 2.99401
21 5G5G MCN 2.99401
22 4I4B NAD 2.99401
23 4KP7 NAP 2.99401
24 4KP7 1UQ 2.99401
25 1W4R TTP 3.07692
26 1OW4 2AN 3.10078
27 2B8T THM 3.13901
28 6A8H AHR AHR AHR 3.42679
29 2J62 GSZ 3.59281
30 5N69 2OW 3.59281
31 2A9G ARG 3.59281
32 4NW6 2NS 3.71517
33 1JXZ BCA 3.71747
34 4UIB GWX 3.90879
35 2EXK XYS XYS 4.11215
36 4SLI CNP 4.19162
37 4QGE 35O 4.19162
38 5GVL PLG 4.49102
39 5GVL GI8 4.49102
40 2DDH FAD 4.49102
41 7CPA FVF 4.88599
42 5UR6 8KM 4.97238
43 5ZQS BXP 4.99076
44 5AYE BMA BMA 5.08982
45 1LBF 137 5.26316
46 3OJI PYV 5.29101
47 1D4D FAD 5.98802
48 1ELU CSS 5.98802
49 3NIM ARG ARG ALA ALA 6.09756
50 2C94 TSF 6.25
51 5GLN XYP XYP XYP 6.28743
52 5GLN XYS 6.28743
53 3PIJ FRU 6.58683
54 3OBK PBG 6.88623
55 2YFT DQR 6.88623
56 1PT2 SUC 7.48503
57 3KF3 FRU 8.08383
58 1LOX RS7 8.08383
59 5XHA FRU FRU 8.38323
60 4D7E FAD 8.68263
61 4C5N PXL 9.88024
62 1ZBQ NAD 9.88024
63 2CJF RP4 10.1911
64 1F9A ATP 10.7143
65 5Z5I FUB 11.3772
66 5Z5I XYS 11.3772
67 2GWH PCI 11.745
68 4K49 HFQ 11.7647
69 5TBM 79A 13.6752
70 1W2T SUC GLA 14.3713
71 4NG2 OHN 16.8478
72 1BGQ RDC 16.8889
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