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Receptor
PDB id Resolution Class Description Source Keywords
1KWK 2.2 Å EC: 3.2.1.23 CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS A4 BETA-GALACTOSID COMPLEX WITH GALACTOSE THERMUS THERMOPHILUS TIM BARREL GLYCOSIDE HYDROLASE FAMILY 42 TRIMER GALACTOSEHYDROLASE
Ref.: TRIMERIC CRYSTAL STRUCTURE OF THE GLYCOSIDE HYDROLA 42 BETA-GALACTOSIDASE FROM THERMUS THERMOPHILUS A4 STRUCTURE OF ITS COMPLEX WITH GALACTOSE. J.MOL.BIOL. V. 322 79 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:804;
A:805;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:801;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GAL A:701;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
MPD A:802;
A:803;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
ZN A:806;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KWK 2.2 Å EC: 3.2.1.23 CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS A4 BETA-GALACTOSID COMPLEX WITH GALACTOSE THERMUS THERMOPHILUS TIM BARREL GLYCOSIDE HYDROLASE FAMILY 42 TRIMER GALACTOSEHYDROLASE
Ref.: TRIMERIC CRYSTAL STRUCTURE OF THE GLYCOSIDE HYDROLA 42 BETA-GALACTOSIDASE FROM THERMUS THERMOPHILUS A4 STRUCTURE OF ITS COMPLEX WITH GALACTOSE. J.MOL.BIOL. V. 322 79 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1KWK - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1KWK - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1KWK - GAL C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 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 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 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 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KWK; Ligand: GAL; Similar sites found with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 1kwk.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2JEQ GAL BGC BGC BGC XYS BGC XYS 1.26582
2 2WXD E18 1.39721
3 3STK PLM 1.51515
4 6E08 NAP 1.5534
5 4LOC OXM 1.74051
6 1QM5 GLC GLC GLC PO4 SGC GLC 1.88442
7 2VOT NHV 2.17054
8 3ZQ9 NOY BGC 2.29008
9 2NSX IFM 2.41449
10 5MWK RAM ARA GAL 8PK 8OQ RAM 2.63566
11 5FYR INS 2.68456
12 2OAZ I96 2.71003
13 4JIE BMA 2.7833
14 4YZT BGC BGC BGC BGC 2.79851
15 3AXX CBI 2.83843
16 2YG2 S1P 2.90698
17 3LPF Z77 2.97521
18 1PX8 XYP 3
19 5GNX BGC 3.21199
20 2E0P CTT 3.27553
21 1V08 NTZ 3.32031
22 5YIF 8VR 3.36842
23 2VQD AP2 3.44828
24 3W5N RAM 3.56589
25 4BQ4 AAL GAL AAL GAL 3.72093
26 3UG4 AHR 3.76984
27 5H4R CTT 3.78788
28 5AYI BGC 3.93873
29 5I79 CTT 3.94737
30 6D50 GCB 4.03101
31 3CMJ SRT 4.08602
32 1UZ4 IFL 4.09091
33 3GE7 AFQ 4.40415
34 4PTX BGC 4.42478
35 3E85 BSU 4.43038
36 1WRA PC 4.54545
37 2YMZ LAT 4.61538
38 3AI0 PNW 4.72279
39 3AYS CT3 4.78723
40 6A3J SOE 4.87805
41 4L4J NAG NAG BMA MAN NAG 4.97738
42 3II1 BGC 5.60748
43 4Q0P 0MK 5.76923
44 3EM0 CHD 5.7971
45 3KFC 61X 5.92885
46 2J62 GSZ 6.06061
47 3B00 16A 6.25
48 2CET PGI 6.41026
49 3N0Y APC 6.70391
50 2E40 LGC 6.88172
51 3PTQ NFG 6.93069
52 5GLT BGC GAL NAG GAL 7.04225
53 2O9R TCB 7.07965
54 4TX6 38B 7.09677
55 4YHG CT3 7.19794
56 2RHQ GAX 7.28682
57 3GNP SOG 7.37705
58 5DG2 GAL GLC 7.40741
59 2E9L BGC 7.75194
60 2E9L PLM 7.75194
61 2E9L OLA 7.75194
62 3F5K CE5 7.75194
63 3OYW TDG 8.20895
64 1W6M GAL 8.20895
65 1W6P NDG GAL 8.20895
66 4OMJ 2TX 8.63309
67 4M82 NGB 9.6124
68 4PBG BGP 10.4701
Pocket No.: 2; Query (leader) PDB : 1KWK; Ligand: GAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1kwk.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1KWK; Ligand: GAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1kwk.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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