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: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 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 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Ligand no: 2; Ligand: NDG; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 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 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA 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: 41
This union binding pocket(no: 1) in the query (biounit: 2ch5.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YOA FAD 0.01739 0.40145 1.25786
2 3OND ADN 0.01355 0.43331 1.44092
3 3OND NAD 0.01355 0.43331 1.44092
4 5M67 3D1 0.01038 0.44014 2.01729
5 5M67 ADE 0.01094 0.43895 2.01729
6 1YNH SUO 0.01246 0.4115 2.01729
7 1WD4 AHR 0.008865 0.41049 2.59366
8 4AT0 FAD 0.04408 0.40644 2.59366
9 2ZJ1 NAD 0.01143 0.43952 2.88184
10 3EB9 FLC 0.0091 0.40137 3.00752
11 1SIV PSI 0.02792 0.40317 3.0303
12 3O8M GLC 0.00396 0.41306 3.17003
13 3O8M BGC 0.00396 0.41306 3.17003
14 1NAA 6FA 0.04399 0.4042 3.17003
15 4DHY GLC 0.00428 0.44125 3.45821
16 5KMS FAD 0.009434 0.43125 3.45821
17 5KMS NAD 0.03194 0.42006 3.45821
18 5F3I 5UJ 0.04202 0.41038 3.45821
19 1TDF FAD 0.02451 0.41908 3.79747
20 2CUL FAD 0.02728 0.40687 3.87931
21 4J56 FAD 0.03246 0.41111 4.32277
22 4FWE FAD 0.04373 0.40354 4.32277
23 4QS9 BGC 0.001315 0.42729 4.61095
24 3ZPG 5GP 0.01358 0.40657 4.89914
25 2J9D ADP 0.01468 0.40336 5.04202
26 4YRY FAD 0.04021 0.40462 5.18732
27 1NJF ADP 0.01317 0.40211 5.2
28 4EU7 COA 0.03309 0.40456 5.76369
29 4EU7 CIT 0.03451 0.40456 5.76369
30 1DJL NAP 0.03187 0.40136 5.7971
31 3T31 DCQ 0.02594 0.42424 6.05187
32 3T31 FAD 0.02447 0.42424 6.05187
33 4Z24 FAD 0.03385 0.40852 6.05187
34 4JBI NDP 0.0138 0.4108 6.75676
35 1WOQ BGC 0.005305 0.40711 7.49064
36 1GTE FAD 0.03718 0.41651 8.06916
37 4KIB SAH 0.009955 0.40595 8.06916
38 4UTW RFW 0.005026 0.41777 8.29694
39 4HSU FAD 0.04918 0.40165 9.67742
40 1CZA GLC 0.001283 0.42806 11.5274
41 1XHC FAD 0.02483 0.40996 11.5274
Pocket No.: 2; Query (leader) PDB : 2CH5; Ligand: NDG; Similar sites found: 46
This union binding pocket(no: 2) in the query (biounit: 2ch5.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YOA FAD 0.01779 0.40097 1.25786
2 3OND NAD 0.005997 0.45172 1.44092
3 3OND ADN 0.005997 0.45172 1.44092
4 5M67 3D1 0.00645 0.4509 2.01729
5 5M67 ADE 0.007184 0.44847 2.01729
6 5M67 NAD 0.008057 0.44587 2.01729
7 1YNH SUO 0.008944 0.41849 2.01729
8 2HQM FAD 0.03091 0.41057 2.01729
9 1W5F G2P 0.01567 0.40811 2.01729
10 1WD4 AHR 0.008997 0.41018 2.59366
11 1SIV PSI 0.02903 0.40232 3.0303
12 3NJ4 NAD 0.02428 0.44865 3.17003
13 3NJ4 AFX 0.02428 0.44865 3.17003
14 3O8M BGC 0.004015 0.41241 3.17003
15 3O8M GLC 0.004015 0.41241 3.17003
16 2RAB FAD 0.03595 0.40879 3.17003
17 1V3S ATP 0.01505 0.40116 3.44828
18 4DHY GLC 0.00502 0.43783 3.45821
19 5KMS FAD 0.00902 0.43224 3.45821
20 5KMS NAD 0.02784 0.42325 3.45821
21 5F3I 5UJ 0.04592 0.40833 3.45821
22 2CUL FAD 0.02525 0.40857 3.87931
23 3EBL GA4 0.005758 0.42277 4.03458
24 3NYC IAR 0.04228 0.40955 4.03458
25 3NYC FAD 0.04228 0.40955 4.03458
26 3WGT FAD 0.0453 0.40581 4.03458
27 4M52 FAD 0.03934 0.40512 4.03458
28 4J56 FAD 0.02104 0.42092 4.32277
29 1V59 FAD 0.0477 0.40312 4.32277
30 4QS9 BGC 0.00172 0.42269 4.61095
31 3CTY FAD 0.04824 0.40209 4.70219
32 3ZPG 5GP 0.0127 0.40769 4.89914
33 2J9D ADP 0.01076 0.40981 5.04202
34 4YRY FAD 0.0352 0.40763 5.18732
35 3T31 FAD 0.02755 0.42151 6.05187
36 3T31 DCQ 0.03335 0.41841 6.05187
37 1NM5 NAP 0.0192 0.42769 6.89655
38 1WOQ BGC 0.006026 0.40443 7.49064
39 1GTE FAD 0.03395 0.41987 8.06916
40 4NJS G08 0.02953 0.40082 9.09091
41 5THZ SAH 0.0188 0.40135 9.79827
42 1CZA GLC 0.001649 0.42377 11.5274
43 5F7R GLC GLC 0.00378 0.42963 14.4092
44 2F5Z FAD 0.03856 0.40639 15.625
45 3RNM FAD 0.03704 0.40731 18.9655
46 1U4J MAN 0.01737 0.40428 19.4915
Pocket No.: 3; Query (leader) PDB : 2CH5; Ligand: NAG; Similar sites found: 21
This union binding pocket(no: 3) in the query (biounit: 2ch5.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RP0 AHZ 0.01374 0.4186 1.05634
2 2HQM FAD 0.03254 0.40941 2.01729
3 1D4D FAD 0.025 0.4162 2.30548
4 1N4W FAD 0.03272 0.41012 2.30548
5 3NJ4 NAD 0.03206 0.44177 3.17003
6 3NJ4 AFX 0.03206 0.44177 3.17003
7 2RAB FAD 0.02839 0.41415 3.17003
8 3EBL GA4 0.00544 0.42395 4.03458
9 4M52 FAD 0.0397 0.40492 4.03458
10 3IX8 TX3 0.02144 0.40004 4.62428
11 1GET NAP 0.04919 0.41511 4.89914
12 1REO FAD 0.03829 0.40314 4.89914
13 3FSM 2NC 0.03249 0.40199 5.41872
14 1COY FAD 0.04198 0.40281 6.05187
15 4G74 FAD 0.004931 0.44546 7.78098
16 4G74 UQ5 0.00811 0.44491 7.78098
17 5ODQ FAD 0.04806 0.40057 9.28571
18 2YPI PGA 0.01149 0.40075 10.9312
19 2F5Z FAD 0.04154 0.4047 15.625
20 3RNM FAD 0.04042 0.40532 18.9655
21 1U4J MAN 0.01851 0.40246 19.4915
Pocket No.: 4; Query (leader) PDB : 2CH5; Ligand: NAG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2ch5.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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