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: 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 : 4QS9; Ligand: BGC; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 4qs9.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DN9 NAD 0.01703 0.42298 1.64835
2 5K9B FMN 0.01868 0.40273 2.22222
3 4ZGS NAD 0.008958 0.42704 2.33161
4 1KOJ PAN 0.01392 0.41088 2.53165
5 5BRE 4UZ 0.0000499 0.55539 2.62467
6 5F7R GLC GLC 0.0001455 0.50946 2.9703
7 1MUU SUC 0.02073 0.40784 2.98165
8 2DBZ NAP 0.009607 0.43112 3.29341
9 2NAD NAD 0.0177 0.42425 3.30789
10 1SZ2 BGC 0.0000006534 0.58833 3.31325
11 5CDH TLA 0.02919 0.40077 4.46429
12 2CH5 NAG 0.001315 0.42729 4.61095
13 2CH5 NDG 0.00172 0.42269 4.61095
14 1QX4 FAD 0.04138 0.4036 4.74453
15 3CV2 COA 0.004081 0.43246 4.85232
16 2E5V FAD 0.03107 0.41855 5.72034
17 1WOQ BGC 0.000002357 0.57929 5.99251
18 2B4Q NAP 0.03218 0.40503 6.88406
19 2GCG NDP 0.01182 0.42645 6.9697
20 3HVJ 705 0.04844 0.40092 7.69231
21 1XRO LEU 0.0437 0.40233 8.19113
22 2O4C NAD 0.008478 0.43648 8.94737
23 2GAG FOA 0.04466 0.4115 9.09091
24 3POT TP7 0.02742 0.41415 9.63855
25 5ESO TDP 0.0382 0.40546 9.70464
26 5ESO ISC 0.0382 0.40546 9.70464
27 3SQG TP7 0.01605 0.40416 10.7527
28 4E5N NAD 0.03312 0.40552 10.9091
29 1WD4 AHR 0.009032 0.40516 12.0253
30 3ABI NAD 0.0246 0.41114 16.4384
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