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Receptor
PDB id Resolution Class Description Source Keywords
1KTC 2.4 Å EC: 3.2.1.49 THE STRUCTURE OF ALPHA-N-ACETYLGALACTOSAMINIDASE GALLUS GALLUS GLYCOPROTEIN (BETA/ALPHA)8 BARREL PROTEIN-LIGAND COMPLEX
Ref.: THE 1.9 A STRUCTURE OF ALPHA-N-ACETYLGALACTOSAMINID MOLECULAR BASIS OF GLYCOSIDASE DEFICIENCY DISEASES. STRUCTURE V. 10 425 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:3101;
A:3102;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
GOL A:1101;
A:1102;
A:1103;
A:1104;
A:1105;
A:1106;
A:1107;
A:1108;
A:1109;
A:1110;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:685;
A:869;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:661;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NGA A:870;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:2101;
A:2102;
A:2103;
A:2104;
A:2105;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KTC 2.4 Å EC: 3.2.1.49 THE STRUCTURE OF ALPHA-N-ACETYLGALACTOSAMINIDASE GALLUS GALLUS GLYCOPROTEIN (BETA/ALPHA)8 BARREL PROTEIN-LIGAND COMPLEX
Ref.: THE 1.9 A STRUCTURE OF ALPHA-N-ACETYLGALACTOSAMINID MOLECULAR BASIS OF GLYCOSIDASE DEFICIENCY DISEASES. STRUCTURE V. 10 425 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KTC - NGA C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KTC - NGA C8 H15 N O6 CC(=O)N[C@....
2 4DO4 - DJN C8 H16 N2 O4 CC(=O)N[C@....
3 4DO6 - BGC C6 H12 O6 C([C@@H]1[....
4 4DO5 - DGJ C6 H13 N O4 C1[C@@H]([....
5 3H55 - GLA C6 H12 O6 C([C@@H]1[....
6 3H54 - A2G C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KTC - NGA C8 H15 N O6 CC(=O)N[C@....
2 4DO4 - DJN C8 H16 N2 O4 CC(=O)N[C@....
3 4DO6 - BGC C6 H12 O6 C([C@@H]1[....
4 4DO5 - DGJ C6 H13 N O4 C1[C@@H]([....
5 3H55 - GLA C6 H12 O6 C([C@@H]1[....
6 3H54 - A2G C8 H15 N O6 CC(=O)N[C@....
7 3GXP - GLA C6 H12 O6 C([C@@H]1[....
8 3HG5 - GAL C6 H12 O6 C([C@@H]1[....
9 3LX9 - A2G C8 H15 N O6 CC(=O)N[C@....
10 3HG3 - GLA GLC n/a n/a
11 3HG2 - GAL C6 H12 O6 C([C@@H]1[....
12 3S5Y Ki = 39 nM DGJ C6 H13 N O4 C1[C@@H]([....
13 3S5Z Ki = 16 mM GLA C6 H12 O6 C([C@@H]1[....
14 3HG4 - GAL C6 H12 O6 C([C@@H]1[....
15 1UAS - GLA C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGA; 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 : 1KTC; Ligand: NGA; Similar sites found with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 1ktc.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3LPP KTL 1.7284
2 4W93 3L9 1.7284
3 3L4U DSK 1.97531
4 1O68 KIV 2.18182
5 4XPQ FUL 2.22222
6 4B9Z ACR 2.22222
7 3NJ4 AFX 2.22222
8 5KF6 FAD 2.22222
9 4AMW 5DI 2.22222
10 5LUN ARG 2.27273
11 1H8S AIC 2.38095
12 5UCD NAP 2.46914
13 4N02 FNR 2.52101
14 2YNE YNE 2.60417
15 2YNE NHW 2.60417
16 5TKL G3H 2.75482
17 2R5V HHH 2.80112
18 2QZZ EMF 2.83019
19 1M3U KPL 3.0303
20 3UPY FOM 3.20988
21 2ZQ0 ACR 3.20988
22 5XQW 8EU 3.22581
23 4TR9 38D 3.25203
24 4UWJ 7L5 3.45679
25 4UWJ MYA 3.45679
26 4YHY M3L 3.49345
27 5E1Q LAT GLA 3.7037
28 2F2H XTG 3.7037
29 5DKY NOJ 3.7037
30 4O8A FAD 3.7037
31 3MTX PGT 3.97351
32 5FYR INS 4.02685
33 3VKC FPQ 4.1958
34 3WEO ACR GLC GLC GLC GLC 4.44444
35 4H6Q TFB 4.48718
36 4H6Q FAD 4.48718
37 2G37 FAD 4.58716
38 3MKK GLC BGC 4.69136
39 4JEJ 1GP 4.91803
40 3HAZ FAD 4.93827
41 5F7U GLC GLC GLC 5.18518
42 4RJK TPP 5.18518
43 6D6L FY4 5.29412
44 5M42 FMN 5.37634
45 6GVD FDK 5.67901
46 2YFO GAL 5.92593
47 2YFO GLA 5.92593
48 1Y57 MPZ 6.17284
49 4NMC FAD 6.17284
50 2ZSH GA3 6.36364
51 5FAG PPI 6.41975
52 4A22 TD4 6.41975
53 3SWC SAH 6.66667
54 5H9O GLC 6.91358
55 5HJO XD3 6.91358
56 5NN6 MIG 6.91358
57 1PIG AGL GLC HMC AGL GLC BGC 7.16049
58 3UES DFU 7.16049
59 4BFW ZVW 7.54717
60 2XN2 GLA 8.64198
61 1REQ DCA 9.1358
62 1U0A BGC BGC BGC BGC 10.7477
63 4B0T ADP 12.3457
64 5AWQ GLC GLC GLC 17.7778
65 4NZF ARB 37.5309
66 3A23 GAL 46.4198
Pocket No.: 2; Query (leader) PDB : 1KTC; Ligand: NGA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ktc.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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