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Receptor
PDB id Resolution Class Description Source Keywords
2CH5 1.9 Å EC: 2.7.1.59 CRYSTAL STRUCTURE OF HUMAN N-ACETYLGLUCOSAMINE KINASE IN COMPLEX WITH N-ACETYLGLUCOSAMINE HOMO SAPIENS TRANSFERASE N-ACETYLGLUCOSAMINE GLCNAC SUGAR KINASE RIBOH FOLD SUGAR KINASE/HSP70/ACTIN SUPERFAMILY DOMAIN ROTATICONFORMATION CLOSED CONFORMATION HYPOTHETICAL PROTEIN
Ref.: STRUCTURES OF HUMAN N-ACETYLGLUCOSAMINE KINASE IN T COMPLEXES WITH N-ACETYLGLUCOSAMINE AND WITH ADP/GLU INSIGHTS INTO SUBSTRATE SPECIFICITY AND REGULATION. J.MOL.BIOL. V. 364 388 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:501;
B:501;
C:501;
D:501;
D:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:500;
B:500;
C:500;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NDG D:500;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CH5 1.9 Å EC: 2.7.1.59 CRYSTAL STRUCTURE OF HUMAN N-ACETYLGLUCOSAMINE KINASE IN COMPLEX WITH N-ACETYLGLUCOSAMINE HOMO SAPIENS TRANSFERASE N-ACETYLGLUCOSAMINE GLCNAC SUGAR KINASE RIBOH FOLD SUGAR KINASE/HSP70/ACTIN SUPERFAMILY DOMAIN ROTATICONFORMATION CLOSED CONFORMATION HYPOTHETICAL PROTEIN
Ref.: STRUCTURES OF HUMAN N-ACETYLGLUCOSAMINE KINASE IN T COMPLEXES WITH N-ACETYLGLUCOSAMINE AND WITH ADP/GLU INSIGHTS INTO SUBSTRATE SPECIFICITY AND REGULATION. J.MOL.BIOL. V. 364 388 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CH5 - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CH5 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CH5 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Ligand no: 2; Ligand: NDG; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CH5; Ligand: NAG; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 2ch5.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1YOA FAD 1.25786
2 3OND ADN 1.44092
3 3OND NAD 1.44092
4 1MUU SUC 1.72911
5 5M67 NAD 2.01729
6 5M67 3D1 2.01729
7 5M67 ADE 2.01729
8 5CX8 RP3 2.01729
9 1UWK URO 2.01729
10 1UWK NAD 2.01729
11 2ZBL BMA 2.01729
12 1YNH SUO 2.01729
13 2HQM FAD 2.01729
14 1BZL FAD 2.30548
15 5H68 AGS 2.35294
16 4B7X NAP 2.38095
17 3FPZ AHZ 2.45399
18 1WD4 AHR 2.59366
19 2ZJ1 ARJ 2.88184
20 2ZJ1 NAD 2.88184
21 2ZRU FMN 2.88184
22 2H12 OAA 2.88184
23 4DXD 9PC 2.88184
24 6AM8 PLT 2.88184
25 3EB9 FLC 3.00752
26 1SIV PSI 3.0303
27 6F3M NAD 3.17003
28 6F3N NAD 3.17003
29 6F3N ADN 3.17003
30 3NJ4 NAD 3.17003
31 3O8M BGC 3.17003
32 3O8M GLC 3.17003
33 1NAA 6FA 3.17003
34 5O3Q CMP 3.33333
35 4DHY GLC 3.45821
36 5KMS FAD 3.45821
37 5KMS NAD 3.45821
38 4AFH L0B 3.47826
39 2BHZ MAL 3.65448
40 1ZK7 FAD 3.7464
41 1TDF FAD 3.79747
42 3L6C MLI 3.83481
43 2CUL FAD 3.87931
44 3NRZ MTE 3.93443
45 3MKH FAD 4.03458
46 3NKS FAD 4.03458
47 1T90 NAD 4.03458
48 1GA8 DEL 4.18006
49 4J56 FAD 4.32277
50 4FWE FAD 4.32277
51 4QS9 BGC 4.61095
52 5BSH PRO 4.69314
53 6D6L FY4 4.70588
54 3ZPG 5GP 4.89914
55 5KOK S9T 4.89914
56 2J9D ADP 5.04202
57 3NTA FAD 5.18732
58 4YRY FAD 5.18732
59 1NJF ADP 5.2
60 4EU7 CIT 5.76369
61 4EU7 COA 5.76369
62 1DJL NAP 5.7971
63 3T31 FAD 6.05187
64 3T31 DCQ 6.05187
65 4Z24 FAD 6.05187
66 1Z45 NAD 6.34006
67 3VGL BGC 6.54206
68 4JBI NDP 6.75676
69 1WOQ BGC 7.49064
70 1GTE FAD 8.06916
71 4KIB SAH 8.06916
72 4UTW RFW 8.29694
73 1VBO MAN MAN MAN 8.72483
74 1VBO MAN 8.72483
75 5JE8 NAD 9.27152
76 4HSU FAD 9.67742
77 1CZA GLC 11.5274
78 1XHC FAD 11.5274
79 4FBL SPD 12.0996
80 5K0A FAD 14.8485
81 5F6U 5VK 20.3822
Pocket No.: 2; Query (leader) PDB : 2CH5; Ligand: NDG; Similar sites found with APoc: 79
This union binding pocket(no: 2) in the query (biounit: 2ch5.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1YOA FAD 1.25786
2 3OND NAD 1.44092
3 3OND ADN 1.44092
4 1MUU SUC 1.72911
5 1P7T PYR 1.72911
6 5M67 3D1 2.01729
7 5M67 ADE 2.01729
8 5M67 NAD 2.01729
9 5CX8 RP3 2.01729
10 1YNH SUO 2.01729
11 2HQM FAD 2.01729
12 1W5F G2P 2.01729
13 1BZL FAD 2.30548
14 4B7X NAP 2.38095
15 3FPZ AHZ 2.45399
16 1WD4 AHR 2.59366
17 2ZRU FMN 2.88184
18 4DXD 9PC 2.88184
19 1SIV PSI 3.0303
20 6F3N NAD 3.17003
21 6F3N ADN 3.17003
22 6F3M NAD 3.17003
23 3NJ4 AFX 3.17003
24 3NJ4 NAD 3.17003
25 3O8M GLC 3.17003
26 3O8M BGC 3.17003
27 2RAB FAD 3.17003
28 2VHW NAI 3.17003
29 5O3Q CMP 3.33333
30 1V3S ATP 3.44828
31 4DHY GLC 3.45821
32 5KMS FAD 3.45821
33 5KMS NAD 3.45821
34 4AFH L0B 3.47826
35 2BHZ MAL 3.65448
36 1ZK7 FAD 3.7464
37 2CUL FAD 3.87931
38 3NRZ MTE 3.93443
39 3EBL GA4 4.03458
40 3NYC FAD 4.03458
41 3NYC IAR 4.03458
42 3MKH FAD 4.03458
43 3WGT FAD 4.03458
44 4M52 FAD 4.03458
45 5JWC FAD 4.32277
46 4J56 FAD 4.32277
47 5TS5 FAD 4.32277
48 1V59 FAD 4.32277
49 3LAD FAD 4.32277
50 4QS9 BGC 4.61095
51 2C6Q NDP 4.61095
52 5BSH PRO 4.69314
53 3CTY FAD 4.70219
54 4TXJ THM 4.72973
55 5KOK S9T 4.89914
56 2J9D ADP 5.04202
57 4YRY FAD 5.18732
58 6F7X MFU 5.55556
59 3FJG 3PG 5.57769
60 3T31 FAD 6.05187
61 3T31 DCQ 6.05187
62 3VGL BGC 6.54206
63 5EW9 5VC 6.64207
64 1NM5 NAP 6.89655
65 1WOQ BGC 7.49064
66 1GTE FAD 8.06916
67 5N0L ILE 8.1761
68 1VBO MAN MAN MAN 8.72483
69 4NJS G08 9.09091
70 5THZ SAH 9.79827
71 4PVR ASP 11.2903
72 1CZA GLC 11.5274
73 4FBL SPD 12.0996
74 5F7R GLC GLC 14.4092
75 5K0A FAD 14.8485
76 2F5Z FAD 15.625
77 3RNM FAD 18.9655
78 1U4J MAN 19.4915
79 5F6U 5VK 20.3822
Pocket No.: 3; Query (leader) PDB : 2CH5; Ligand: NAG; Similar sites found with APoc: 28
This union binding pocket(no: 3) in the query (biounit: 2ch5.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1RP0 AHZ 1.05634
2 4CSD MFU 1.83824
3 1D4D FAD 2.30548
4 3NJ4 AFX 3.17003
5 2RAB FAD 3.17003
6 4UTG ANP 3.17919
7 5F3I 5UJ 3.45821
8 3EBL GA4 4.03458
9 1I8T FAD 4.03458
10 4M52 FAD 4.03458
11 3LAD FAD 4.32277
12 3QFA FAD 4.61095
13 2C6Q NDP 4.61095
14 1GET NAP 4.89914
15 1REO FAD 4.89914
16 3KA2 2NC 5.41872
17 3FSM 2NC 5.41872
18 6F7X MFU 5.55556
19 1COY FAD 6.05187
20 5ODQ FAD 9.28571
21 2YPI PGA 10.9312
22 4PVR ASP 11.2903
23 2GAG FOA 11.5274
24 2F5Z FAD 15.625
25 3RNM FAD 18.9655
26 1U4J MAN 19.4915
27 2IID FAD 20.7493
28 2IID PHE 20.7493
Pocket No.: 4; Query (leader) PDB : 2CH5; Ligand: NAG; Similar sites found with APoc: 24
This union binding pocket(no: 4) in the query (biounit: 2ch5.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2HJR CIT 1.52439
2 1GPE FAD 1.72911
3 1W5F G2P 2.01729
4 1V8B NAD 2.59366
5 1HSK FAD 3.06748
6 2RAB NAD 3.17003
7 5HSA FAS 3.17003
8 1V97 MTE 3.17003
9 4YKG FAD 3.7464
10 3HRD MCN 3.75
11 3IU9 T07 3.81944
12 5DN9 NAD 4.89914
13 2J9C ATP 5.04202
14 5N0J FAD 5.41311
15 1G51 AMP 5.4755
16 3FJG 3PG 5.57769
17 2CJU PHX 5.78512
18 3SSO SAH 6.05187
19 6F97 FAD 6.05187
20 5NUE NAD 6.62651
21 5NUF NAD 6.62651
22 5N0L ILE 8.1761
23 5THZ SAH 9.79827
24 5F7R GLC GLC 14.4092
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