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Receptor
PDB id Resolution Class Description Source Keywords
4QS9 2.1 Å EC: 2.7.1.1 ARABIDOPSIS HEXOKINASE 1 (ATHXK1) MUTANT S177A STRUCTURE IN BOUND FORM ARABIDOPSIS THALIANA HEXOKINASE ATP-DEPENDENT SUGAR SENSOR TRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDY OF ARABIDOPSIS HEX ACTA CRYSTALLOGR.,SECT.D V. 71 367 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC A:501;
Valid;
none;
Kd = 15 uM
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QS9 2.1 Å EC: 2.7.1.1 ARABIDOPSIS HEXOKINASE 1 (ATHXK1) MUTANT S177A STRUCTURE IN BOUND FORM ARABIDOPSIS THALIANA HEXOKINASE ATP-DEPENDENT SUGAR SENSOR TRANSFERASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDY OF ARABIDOPSIS HEX ACTA CRYSTALLOGR.,SECT.D V. 71 367 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QS7 Kd = 89 uM BGC C6 H12 O6 C([C@@H]1[....
2 4QS9 Kd = 15 uM BGC 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 5 families.
1 4QS7 Kd = 89 uM BGC C6 H12 O6 C([C@@H]1[....
2 4QS9 Kd = 15 uM BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3O5B - BGC C6 H12 O6 C([C@@H]1[....
2 3O80 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 3O8M - GLC C6 H12 O6 C([C@@H]1[....
4 3FGU - BGC C6 H12 O6 C([C@@H]1[....
5 3IDH - GLC C6 H12 O6 C([C@@H]1[....
6 3VEV - GLC C6 H12 O6 C([C@@H]1[....
7 5V4W - 8WM C21 H23 F N4 O4 S2 c1cc2c(cnn....
8 4ISE - 1FW C20 H21 F N4 O2 S c1cc2c(cc1....
9 3VF6 - GLC C6 H12 O6 C([C@@H]1[....
10 4DHY - S41 C22 H20 N6 O4 Cc1cc2c(o1....
11 4RCH - 3LZ C19 H19 N5 O2 S CCc1c(cccn....
12 3VEY - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
13 3IMX - GLC C6 H12 O6 C([C@@H]1[....
14 3A0I - GLC C6 H12 O6 C([C@@H]1[....
15 5V4X - 8WJ C22 H29 N3 O4 S2 c1csc(n1)N....
16 4ISF - GLC C6 H12 O6 C([C@@H]1[....
17 3F9M - MRK C14 H12 F N5 O S2 Cn1ccnc1Sc....
18 4DCH - GLC C6 H12 O6 C([C@@H]1[....
19 1V4S - MRK C14 H12 F N5 O S2 Cn1ccnc1Sc....
20 3H1V - TK1 C24 H20 N4 O5 S CS(=O)(=O)....
21 3ID8 - GLC C6 H12 O6 C([C@@H]1[....
22 3QIC - GLC C6 H12 O6 C([C@@H]1[....
23 4QS7 Kd = 89 uM BGC C6 H12 O6 C([C@@H]1[....
24 4QS9 Kd = 15 uM BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC; 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 : 4QS9; Ligand: BGC; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 4qs9.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5AOV NAP 1.4881
2 6BII NAP 1.5015
3 5DN9 NAD 1.64835
4 3KB6 NAD 1.79641
5 5CKS GAL 1.9943
6 4XYB NDP 2.04604
7 6EL3 NAP 2.09974
8 1H16 DTL 2.1097
9 5K9B FMN 2.22222
10 2GSD NAD 2.23881
11 1X1T NAD 2.30769
12 4ZGS NAD 2.33161
13 2PHN GDP 2.3622
14 5YVR NDP 2.44499
15 3VGL BGC 2.49221
16 4RUS NDG 2.52101
17 4RUS NAG 2.52101
18 1KOJ PAN 2.53165
19 1WPY BTN 2.55319
20 2DXU BT5 2.55319
21 5BRE 4UZ 2.62467
22 5N6C NAD 2.66667
23 6GNC FAD 2.72109
24 5F7R GLC GLC 2.9703
25 1MUU SUC 2.98165
26 5DF1 58X 3.26087
27 5DF1 NAP 3.26087
28 2DBZ NAP 3.29341
29 2NAD NAD 3.30789
30 1VJ7 GPX 3.30789
31 1SZ2 BGC 3.31325
32 4LOC OXM 3.37553
33 4ZRN NAD 3.52564
34 3EF0 ALF 3.76344
35 5A8R TP7 3.77358
36 3LU1 NAD 3.84615
37 2WC1 FMN 3.84615
38 1RHC F42 ACN 4.00844
39 1MOQ GLP 4.07609
40 5CDH TLA 4.46429
41 1HKU NAD 4.46927
42 2CH5 NAG 4.61095
43 2CH5 NDG 4.61095
44 1T36 ORN 4.71204
45 6F3M NAD 4.78261
46 3CV2 COA 4.85232
47 1PZG A3D 5.13595
48 3LM9 FRU 5.29801
49 2E5V FAD 5.72034
50 1WOQ BGC 5.99251
51 4XTX 590 6.66667
52 2B4Q NAP 6.88406
53 2GCG NDP 6.9697
54 3HVJ 705 7.69231
55 1MJH ATP 8.02469
56 1XRO LEU 8.19113
57 2O4C NAD 8.94737
58 2GAG FOA 9.09091
59 3POT COM 9.63855
60 3POT TP7 9.63855
61 3POT TXZ 9.63855
62 6BQ6 TER 9.66767
63 5ESO ISC 9.70464
64 5ESO TDP 9.70464
65 3SQG TP7 10.7527
66 4E5N NAD 10.9091
67 1WD4 AHR 12.0253
68 3BAZ NAP 15.015
69 3ABI NAD 16.4384
70 5IDB BMA 23.9437
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