Receptor
PDB id Resolution Class Description Source Keywords
1NMM 2 Å EC: 2.4.1.22 BETA-1,4-GALACTOSYLTRANSFERASE MUTANT CYS342THR COMPLEX WITH LACTALBUMIN AND GLCNAC MUS MUSCULUS BETA14-GALACTOSYLTRANSFERASE CYS342THR MUTATION ALPHA-LACCOMPLEX TRANSFERASE ACTIVATOR-TRANSFERASE COMPLEX
Ref.: ALPHA-LACTALBUMIN (LA) STIMULATES MILK BETA-1,4-GALACTOSYLTRANSFERASE I (BETA 4GAL-T1) TO GLUCOSE FROM UDP-GLUCOSE TO N-ACETYLGLUCOSAMINE. CR STRUCTURE OF BETA 4GAL-T1 X LA COMPLEX WITH UDP-GLC J.BIOL.CHEM. V. 276 37665 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:124;
C:526;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG B:403;
D:527;
Valid;
Valid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
PG4 D:528;
D:529;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YRO 1.9 Å EC: 2.4.1.22 CRYSTAL STRUCTURE OF BETA14,-GALACTOSYLTRANSFERASE MUTANT AR COMPLEX WITH ALPHA-LACTALBUMIN IN THE PRESENCE OF UDP-GALACM N MUS MUSCULUS ARG228LYS MUTATION; UDP-GAL COMPLEX TRANSFERASE ACTIVATOR- TRANSFERASE COMPLEX
Ref.: MUTATION OF ARGININE 228 TO LYSINE ENHANCES THE GLUCOSYLTRANSFERASE ACTIVITY OF BOVINE BETA-1,4-GALACTOSYLTRANSFERASE I BIOCHEMISTRY V. 44 3202 2005
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1NHE - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1YRO - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
3 1NF5 - BGC C6 H12 O6 C([C@@H]1[....
4 1O23 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2FYC - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
6 1PZY - NAG C8 H15 N O6 CC(=O)N[C@....
7 1NMM - NAG C8 H15 N O6 CC(=O)N[C@....
8 1NWG - BGN C10 H19 N O6 CCCC(=O)N[....
9 2FYD - NGA C8 H15 N O6 CC(=O)N[C@....
10 1NKH - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1OQM - UD2 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 1NQI - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NHE - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1YRO - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
3 1NF5 - BGC C6 H12 O6 C([C@@H]1[....
4 1O23 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2FYC - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
6 1PZY - NAG C8 H15 N O6 CC(=O)N[C@....
7 1NMM - NAG C8 H15 N O6 CC(=O)N[C@....
8 1NWG - BGN C10 H19 N O6 CCCC(=O)N[....
9 2FYD - NGA C8 H15 N O6 CC(=O)N[C@....
10 1NKH - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1OQM - UD2 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 1NQI - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NHE - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 1YRO - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
3 1NF5 - BGC C6 H12 O6 C([C@@H]1[....
4 1O23 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 2FYC - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
6 1PZY - NAG C8 H15 N O6 CC(=O)N[C@....
7 1NMM - NAG C8 H15 N O6 CC(=O)N[C@....
8 1NWG - BGN C10 H19 N O6 CCCC(=O)N[....
9 2FYD - NGA C8 H15 N O6 CC(=O)N[C@....
10 1NKH - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
11 1OQM - UD2 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 1NQI - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 BM3 1 1
2 NAG 1 1
3 NGA 1 1
4 A2G 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 BMX 0.591837 0.735849
12 16G 0.591837 0.735849
13 4QY 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 CBS 0.54386 0.833333
18 CBS CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 NDG NAG 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 GAL NDG 0.517857 0.888889
26 NLC 0.517857 0.888889
27 4V5 0.517241 0.829787
28 NAG NGA 0.517241 0.833333
29 NAG A2G 0.517241 0.833333
30 4UZ 0.508475 0.808511
31 NAG NAG NAG NAG 0.508197 0.816327
32 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NAG NAG NAG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NAG NDG 0.508197 0.816327
39 CTO 0.508197 0.816327
40 NDG NAG NAG NAG 0.508197 0.816327
41 NDG NAG NAG 0.508197 0.816327
42 NDG NAG NAG NDG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 NAG GAL 0.491228 0.888889
46 GAL NAG 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 GAL NGA 0.491228 0.888889
49 AMU 0.490909 0.930233
50 NG1 0.490566 0.754717
51 GN1 0.490566 0.754717
52 NAG FUC 0.474576 0.866667
53 NAG GAL NAG 0.455882 0.833333
54 3YW 0.448276 0.930233
55 MAN BMA NAG 0.446154 0.888889
56 GLA GAL NAG 0.446154 0.888889
57 NGA GAL 0.428571 0.869565
58 FUC GAL NDG 0.426471 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 NAG GAL FUC 0.426471 0.869565
62 G6S NAG 0.426471 0.645161
63 NDG GAL FUC 0.426471 0.869565
64 FUL GAL NAG 0.426471 0.869565
65 DR2 0.426471 0.869565
66 GYU 0.42623 0.740741
67 TNR 0.42623 0.833333
68 GAL NGA A2G 0.424242 0.833333
69 NAG BDP 0.421875 0.851064
70 NAG MBG 0.419355 0.851064
71 NGA GAL BGC 0.41791 0.888889
72 NAG NDG 0.415385 0.784314
73 NAG NAG 0.415385 0.784314
74 AZC 0.415094 0.795918
75 A2G MBG 0.412698 0.851064
76 MBG A2G 0.412698 0.851064
77 SN5 SN5 0.412698 0.705882
78 NAG MAN BMA 0.411765 0.888889
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 6ZC 0.409091 0.655738
82 LEC 0.409091 0.655738
83 GAL BGC NAG GAL 0.408451 0.888889
84 TCG 0.408451 0.689655
85 NAG MAN 0.40625 0.851064
86 WOO 0.404762 0.7
87 BMA 0.404762 0.7
88 MAN 0.404762 0.7
89 GLA 0.404762 0.7
90 BGC 0.404762 0.7
91 GIV 0.404762 0.7
92 GXL 0.404762 0.7
93 GLC 0.404762 0.7
94 ALL 0.404762 0.7
95 GAL 0.404762 0.7
96 NAG A2G GAL 0.402778 0.833333
97 NAG MUB 0.402778 0.8
98 NAG AMU 0.402778 0.8
99 FUC GAL A2G 0.4 0.869565
100 FUC GLA A2G 0.4 0.869565
101 NGA GAL FUC 0.4 0.869565
102 A2G GLA FUC 0.4 0.869565
103 A2G GAL FUC 0.4 0.869565
104 DR3 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YRO; Ligand: GDU; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1yro.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4IRP UDP 43.4263
2 4IRP UDP 43.4263
Pocket No.: 2; Query (leader) PDB : 1YRO; Ligand: UDP; 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: 1yro.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1YRO; Ligand: UDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1yro.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1YRO; Ligand: GDU; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 1yro.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 4IRP UDP 43.4263
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