Receptor
PDB id Resolution Class Description Source Keywords
3A23 1.9 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF BETA-L-ARABINOPYRANOSIDASE COMPLEXED WI GALACTOSE STREPTOMYCES AVERMITILIS BETA-ALPHA-BARREL GREEK KEY MOTIF BETA-JELLYROLL BETA-TREHYDROLASE
Ref.: A BETA-L-ARABINOPYRANOSIDASE FROM STREPTOMYCES AVER IS A NOVEL MEMBER OF GLYCOSIDE HYDROLASE FAMILY 27. J.BIOL.CHEM. V. 284 25097 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PG A:962;
B:963;
Invalid;
Invalid;
none;
none;
submit data
252.305 C11 H24 O6 COCCO...
EPE B:951;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
GAL A:801;
B:851;
B:881;
Valid;
Valid;
Valid;
none;
none;
none;
Ka = 610 M^-1
180.156 C6 H12 O6 C([C@...
GOL A:901;
A:902;
A:903;
A:911;
A:912;
A:914;
A:915;
A:917;
A:919;
A:921;
A:925;
A:927;
B:904;
B:905;
B:913;
B:918;
B:920;
B:924;
B:934;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:971;
A:974;
A:975;
B:972;
B:973;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
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
3A23 1.9 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF BETA-L-ARABINOPYRANOSIDASE COMPLEXED WI GALACTOSE STREPTOMYCES AVERMITILIS BETA-ALPHA-BARREL GREEK KEY MOTIF BETA-JELLYROLL BETA-TREHYDROLASE
Ref.: A BETA-L-ARABINOPYRANOSIDASE FROM STREPTOMYCES AVER IS A NOVEL MEMBER OF GLYCOSIDE HYDROLASE FAMILY 27. J.BIOL.CHEM. V. 284 25097 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 3A22 Ka = 150 M^-1 ARA C5 H10 O5 C1[C@@H]([....
2 3A23 Ka = 610 M^-1 GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 3A22 Ka = 150 M^-1 ARA C5 H10 O5 C1[C@@H]([....
2 3A23 Ka = 610 M^-1 GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 3A22 Ka = 150 M^-1 ARA C5 H10 O5 C1[C@@H]([....
2 3A23 Ka = 610 M^-1 GAL C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A23; Ligand: GAL; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 3a23.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E4E ADP 0.02377 0.40166 1.16618
2 3SXF BK5 0.03409 0.411 1.44628
3 2BJ4 OHT 0.022 0.40512 1.5873
4 3II1 BGC 0.01484 0.40009 1.68224
5 3L4U DSK 0.001285 0.47025 1.79153
6 4O8A FAD 0.03631 0.40733 1.9544
7 1YIQ PQQ 0.02781 0.40149 1.9544
8 4CFP NAG AMU NAG AMV 0.02171 0.41305 2.05279
9 3LPP KTL 0.003703 0.4387 2.11726
10 4AMW 5DI 0.003646 0.42824 2.11726
11 3RI1 3RH 0.0325 0.40636 2.23642
12 4EAY CS2 0.01041 0.41811 2.41546
13 3EMZ HXH 0.01048 0.40402 2.41692
14 2ZQ0 ACR 0.01403 0.41518 2.60586
15 3CV2 OXL 0.0007627 0.46172 2.63158
16 3HVJ 705 0.02636 0.42116 2.71493
17 4B9Z ACR 0.0002306 0.43025 2.76873
18 3WEO ACR GLC GLC GLC GLC 0.01141 0.42628 3.09446
19 2JIG PD2 0.01141 0.4049 3.125
20 4WW7 AMP 0.02396 0.40485 3.20856
21 5E1Q LAT GLA 0.0001564 0.49255 3.25733
22 5DKY NOJ 0.001556 0.40482 3.25733
23 5DV2 C5P 0.02366 0.40349 3.26633
24 3G9E RO7 0.03076 0.41342 3.32103
25 5ML3 DL3 0.03265 0.41508 3.3557
26 3C2O NTM 0.01631 0.42097 3.40136
27 2QUN FUD 0.01692 0.40544 3.44828
28 5FYR INS 0.003136 0.42722 3.69128
29 1R87 XYP XYP XYP 0.008296 0.4231 3.95778
30 1PHK ATP 0.01868 0.40703 4.36242
31 3UPY FOM 0.002252 0.43475 4.49438
32 5D4Y BXP 0.008587 0.40823 4.50704
33 1VBR XYS XYP 0.004775 0.41375 4.57317
34 1P7T PYR 0.01058 0.40452 4.72313
35 4EUO ABU 0.006628 0.40158 5
36 3VQ2 LP4 LP5 MYR DAO 0.02687 0.42437 5.28053
37 5M12 7D0 0.0000000273 0.6073 5.56522
38 1QPR PPC 0.02827 0.40112 5.6338
39 2FGL XYS XYS XYS 0.003456 0.40405 5.64972
40 5H9O GLC 0.002055 0.41968 5.68182
41 1B3X XYP XYP XYP 0.004784 0.42854 5.96026
42 3W25 XYP XYP 0.00343 0.41156 6.25
43 4N02 FNR 0.02926 0.40481 6.44258
44 5HV0 AKG 0.0185 0.40145 6.91244
45 1SR7 MOF 0.04681 0.40133 6.94981
46 1V0L XIF XYP 0.004566 0.42155 7.66773
47 5UR1 YY9 0.01792 0.42265 7.71704
48 3QXV MTX 0.02314 0.40045 7.93651
49 5AWQ GLC GLC GLC 0.00003075 0.44171 9.67213
50 1Y0G 8PP 0.02287 0.42825 10.9948
51 3OYW TDG 0.01084 0.4033 11.194
52 1MJJ HAL 0.01632 0.41665 11.4155
53 1S4M LUM 0.03816 0.40007 11.9454
54 5UKL SIX 0.0341 0.40398 12.9032
55 1FH8 XYP XIF 0.002167 0.44022 13.7821
56 4AIA ADK 0.006648 0.40714 13.8298
57 5HJO XD3 0.001618 0.44925 14.4578
58 3S5Y DGJ 0.0000000004502 0.77668 39.6985
59 1KTC NGA 0.0000001313 0.6415 46.4198
60 3H55 GLA 0.000000001841 0.74637 47
Pocket No.: 2; Query (leader) PDB : 3A23; Ligand: GAL; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 3a23.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OBT SLB 0.007711 0.4375 1.84332
2 2X4Z X4Z 0.02335 0.41992 2.36486
3 3DLS ADP 0.01104 0.4127 2.68657
4 4XUC SAM 0.03928 0.40867 4.12844
5 4XUC 43G 0.03928 0.40867 4.12844
6 4AQL TXC 0.01763 0.40647 4.20168
7 5JFS 6K0 0.03295 0.41676 4.54545
8 4EUU BX7 0.03112 0.40477 6.58307
9 3R77 QLI 0.01717 0.40091 7.6555
10 3MTX PGT 0.03899 0.40986 14.5695
Pocket No.: 3; Query (leader) PDB : 3A23; Ligand: GAL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3a23.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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