Receptor
PDB id Resolution Class Description Source Keywords
3O8M 1.42 Å EC: 2.7.1.1 CRYSTAL STRUCTURE OF MONOMERIC KLHXK1 IN CRYSTAL FORM XI WIT BOUND (CLOSED STATE) KLUYVEROMYCES LACTIS RNASEH-LIKE FOLD HEXOKINASE GLYCOLYSIS GLUCOSE REPRESSIONBINDING MIG1 BINDING TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF HEXOKINASE KLHXK1 OF KLUYVEROM LACTIS: A MOLECULAR BASIS FOR UNDERSTANDING THE CON YEAST HEXOKINASE FUNCTIONS VIA COVALENT MODIFICATIO OLIGOMERIZATION. J.BIOL.CHEM. V. 285 41019 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC A:487;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
CL A:488;
A:489;
A:490;
A:491;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GLC A:486;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O8M 1.42 Å EC: 2.7.1.1 CRYSTAL STRUCTURE OF MONOMERIC KLHXK1 IN CRYSTAL FORM XI WIT BOUND (CLOSED STATE) KLUYVEROMYCES LACTIS RNASEH-LIKE FOLD HEXOKINASE GLYCOLYSIS GLUCOSE REPRESSIONBINDING MIG1 BINDING TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF HEXOKINASE KLHXK1 OF KLUYVEROM LACTIS: A MOLECULAR BASIS FOR UNDERSTANDING THE CON YEAST HEXOKINASE FUNCTIONS VIA COVALENT MODIFICATIO OLIGOMERIZATION. J.BIOL.CHEM. V. 285 41019 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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[....
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
Ligand no: 2; Ligand: GLC; 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 : 3O8M; Ligand: BGC; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 3o8m.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2NAD NAD 0.01655 0.4217 2.03562
2 2V6G NAP 0.03564 0.40017 2.1978
3 3CV2 COA 0.003696 0.4388 2.47423
4 2Z3Y F2N 0.04995 0.40377 2.47423
5 3ABI NAD 0.03237 0.40117 2.47423
6 1WD4 AHR 0.007157 0.41256 2.48963
7 5EOO CIT 0.008359 0.42171 2.64151
8 1D6S PLP MET 0.02037 0.40187 2.79503
9 1JBW ACQ 0.03091 0.40335 2.80374
10 1AG9 FMN 0.0133 0.40586 2.85714
11 5AWQ GLC GLC 0.002489 0.40548 2.8866
12 3ALN ANP 0.01312 0.40794 3.0581
13 3VGL BGC 0.005354 0.46779 3.11526
14 2CH5 NAG 0.00396 0.41306 3.17003
15 2CH5 NDG 0.004015 0.41241 3.17003
16 1SZ2 BGC 0.000001548 0.55489 3.31325
17 2F5Z FAD 0.03993 0.40899 3.79747
18 1ZMD FAD 0.04546 0.40597 3.79747
19 5BRE 4UZ 0.00002869 0.56039 3.93701
20 5F7R GLC GLC 0.00002432 0.54043 3.9604
21 2PD4 NAD 0.03617 0.40407 4
22 2O4C NAD 0.0222 0.41072 4.21053
23 4ZWP M44 0.009032 0.41243 4.31818
24 5K9B FMN 0.01139 0.40913 5.55556
25 2WET FAD 0.03379 0.41204 6.39175
26 4ZGS NAD 0.01474 0.41187 6.47668
27 5A8R TP7 0.03947 0.40005 6.99774
28 5DN9 NAD 0.01767 0.41808 7.14286
29 4HSU FAD 0.04613 0.40643 8.87097
30 3H78 BE2 0.01292 0.42024 8.91365
31 2GCG NDP 0.009155 0.42779 9.09091
32 1TPY SAH 0.02208 0.40013 11.8467
33 4XTX 590 0.01695 0.41551 11.8519
34 1WOQ BGC 0.000007847 0.54605 12.3596
35 3RNM FAD 0.04542 0.40599 18.9655
Pocket No.: 2; Query (leader) PDB : 3O8M; Ligand: GLC; Similar sites found: 38
This union binding pocket(no: 2) in the query (biounit: 3o8m.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2NAD NAD 0.01655 0.4217 2.03562
2 2FGQ MLT 0.004161 0.43259 2.10843
3 2V6G NAP 0.03564 0.40017 2.1978
4 2GSD NAD 0.01572 0.42287 2.23881
5 3CV2 COA 0.003696 0.4388 2.47423
6 2Z3Y F2N 0.04995 0.40377 2.47423
7 1WD4 AHR 0.007157 0.41256 2.48963
8 5EOO CIT 0.008359 0.42171 2.64151
9 1D6S PLP MET 0.02037 0.40187 2.79503
10 1JBW ACQ 0.03091 0.40335 2.80374
11 1AG9 FMN 0.0133 0.40586 2.85714
12 5AWQ GLC GLC 0.002489 0.40548 2.8866
13 3VGL BGC 0.000001472 0.57003 3.11526
14 2CH5 NAG 0.00396 0.41306 3.17003
15 2CH5 NDG 0.004015 0.41241 3.17003
16 1SZ2 BGC 0.000001548 0.55489 3.31325
17 2F5Z FAD 0.03993 0.40899 3.79747
18 5BRE 4UZ 0.00002869 0.56039 3.93701
19 5F7R GLC GLC 0.00002432 0.54043 3.9604
20 2PD4 NAD 0.03617 0.40407 4
21 2O4C NAD 0.0222 0.41072 4.21053
22 4ZWP M44 0.009032 0.41243 4.31818
23 1VJ7 GPX 0.006463 0.41384 4.58015
24 2YHW BM3 0.00004647 0.54486 4.66472
25 5K9B FMN 0.01139 0.40913 5.55556
26 2WET FAD 0.03379 0.41204 6.39175
27 4ZGS NAD 0.01474 0.41187 6.47668
28 5A8R TP7 0.03947 0.40005 6.99774
29 5DN9 NAD 0.01767 0.41808 7.14286
30 1J71 THR ILE THR SER 0.01591 0.40153 7.18563
31 1TDF FAD 0.03259 0.41609 8.86076
32 4HSU FAD 0.04613 0.40643 8.87097
33 2GCG NDP 0.009155 0.42779 9.09091
34 3LM9 FRU 0.00001344 0.44054 10.596
35 1TPY SAH 0.02208 0.40013 11.8467
36 4XTX 590 0.01695 0.41551 11.8519
37 1WOQ BGC 0.000007847 0.54605 12.3596
38 3RNM FAD 0.04542 0.40599 18.9655
Feedback