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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: 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
Ligand no: 2; Ligand: GLC; 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 : 3O8M; Ligand: BGC; Similar sites found with APoc: 75
This union binding pocket(no: 1) in the query (biounit: 3o8m.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2H7C COA 1.23711
2 1YY5 FAD 1.85567
3 1X1T NAD 1.92308
4 2NAD NAD 2.03562
5 6EL3 NAP 2.09974
6 2FGQ MLT 2.10843
7 2V6G NAP 2.1978
8 2GSD NAD 2.23881
9 4XYB NDP 2.30179
10 3CV2 COA 2.47423
11 2Z3Y F2N 2.47423
12 3ABI NAD 2.47423
13 1WD4 AHR 2.48963
14 5EOO CIT 2.64151
15 5DF1 NAP 2.71739
16 5DF1 58X 2.71739
17 1D6S PLP MET 2.79503
18 1JBW ACQ 2.80374
19 1AG9 FMN 2.85714
20 5AWQ GLC GLC 2.8866
21 3ALN ANP 3.0581
22 3VGL BGC 3.11526
23 3JQ7 NAP 3.125
24 2CH5 NAG 3.17003
25 2CH5 NDG 3.17003
26 1SZ2 BGC 3.31325
27 1HKU NAD 3.35196
28 4WZ8 3W7 3.50515
29 3LTW HLZ 3.57143
30 2IVD FAD 3.76569
31 2F5Z FAD 3.79747
32 2Z49 AMG 3.93519
33 5BRE 4UZ 3.93701
34 5F7R GLC GLC 3.9604
35 4YJK URA 3.96825
36 2PD4 DCN 4
37 2PD4 NAD 4
38 5Z2L NDP 4.08163
39 2O4C NAD 4.21053
40 4ZWP M44 4.31818
41 1VJ7 GPX 4.58015
42 5VNB ALA THR ALY ALA ALA ARG ALY SER ALA PRO 4.72973
43 2WC1 FMN 4.94506
44 5N6C NAD 5.33333
45 2DXU BT5 5.53191
46 5K9B FMN 5.55556
47 3QPB URA 5.67376
48 5WXU FLC 6.05428
49 4HEQ FMN 6.16438
50 2WET FAD 6.39175
51 6HT0 GQ8 6.45161
52 4ZGS NAD 6.47668
53 5CDH TLA 6.84524
54 5A8R TP7 6.99774
55 5DN9 NAD 7.14286
56 1J71 THR ILE THR SER 7.18563
57 4AZ3 S35 7.33333
58 5FFF NAP 7.393
59 4OXX FMN 7.40741
60 1KJ1 MAN 8.25688
61 1TDF FAD 8.86076
62 4HSU FAD 8.87097
63 3H78 BE2 8.91365
64 2GCG NDP 9.09091
65 5N18 8HZ 9.17431
66 3ZZS TRP 9.23077
67 3LM9 FRU 10.596
68 3W6X HZP 11.7904
69 1TPY SAH 11.8467
70 4XTX 590 11.8519
71 4ZCC FAD 11.9048
72 1WOQ BGC 12.3596
73 3KB6 NAD 12.8743
74 2PK4 ACA 18.75
75 3RNM FAD 18.9655
Pocket No.: 2; Query (leader) PDB : 3O8M; Ligand: GLC; Similar sites found with APoc: 75
This union binding pocket(no: 2) in the query (biounit: 3o8m.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2H7C COA 1.23711
2 1YY5 FAD 1.85567
3 1X1T NAD 1.92308
4 2NAD NAD 2.03562
5 6EL3 NAP 2.09974
6 2FGQ MLT 2.10843
7 2V6G NAP 2.1978
8 2GSD NAD 2.23881
9 4XYB NDP 2.30179
10 3CV2 COA 2.47423
11 2Z3Y F2N 2.47423
12 3ABI NAD 2.47423
13 1WD4 AHR 2.48963
14 5EOO CIT 2.64151
15 5DF1 NAP 2.71739
16 5DF1 58X 2.71739
17 1D6S PLP MET 2.79503
18 1JBW ACQ 2.80374
19 1AG9 FMN 2.85714
20 5AWQ GLC GLC 2.8866
21 3ALN ANP 3.0581
22 3VGL BGC 3.11526
23 3JQ7 NAP 3.125
24 2CH5 NAG 3.17003
25 2CH5 NDG 3.17003
26 1SZ2 BGC 3.31325
27 1HKU NAD 3.35196
28 4WZ8 3W7 3.50515
29 3LTW HLZ 3.57143
30 2IVD FAD 3.76569
31 2F5Z FAD 3.79747
32 2Z49 AMG 3.93519
33 5BRE 4UZ 3.93701
34 5F7R GLC GLC 3.9604
35 4YJK URA 3.96825
36 2PD4 DCN 4
37 2PD4 NAD 4
38 5Z2L NDP 4.08163
39 2O4C NAD 4.21053
40 4ZWP M44 4.31818
41 1VJ7 GPX 4.58015
42 5VNB ALA THR ALY ALA ALA ARG ALY SER ALA PRO 4.72973
43 2WC1 FMN 4.94506
44 5N6C NAD 5.33333
45 2DXU BT5 5.53191
46 5K9B FMN 5.55556
47 3QPB URA 5.67376
48 5WXU FLC 6.05428
49 4HEQ FMN 6.16438
50 2WET FAD 6.39175
51 6HT0 GQ8 6.45161
52 4ZGS NAD 6.47668
53 5CDH TLA 6.84524
54 5A8R TP7 6.99774
55 5DN9 NAD 7.14286
56 1J71 THR ILE THR SER 7.18563
57 4AZ3 S35 7.33333
58 5FFF NAP 7.393
59 4OXX FMN 7.40741
60 1KJ1 MAN 8.25688
61 1TDF FAD 8.86076
62 4HSU FAD 8.87097
63 3H78 BE2 8.91365
64 2GCG NDP 9.09091
65 5N18 8HZ 9.17431
66 3ZZS TRP 9.23077
67 3LM9 FRU 10.596
68 3W6X HZP 11.7904
69 1TPY SAH 11.8467
70 4XTX 590 11.8519
71 4ZCC FAD 11.9048
72 1WOQ BGC 12.3596
73 3KB6 NAD 12.8743
74 2PK4 ACA 18.75
75 3RNM FAD 18.9655
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