Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:124;
C:124;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GDU B:403;
D:528;
Valid;
Valid;
none;
none;
submit data
566.302 C15 H24 N2 O17 P2 C1=CN...
MES A:805;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MN B:404;
D:529;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
PG4 A:806;
C:807;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
UDP B:405;
D:530;
Valid;
Valid;
none;
none;
submit data
404.161 C9 H14 N2 O12 P2 C1=CN...
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 1 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 1 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 1 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 (2D)
Ligand no: 1; Ligand: GDU; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 GDU 1 1
2 UPG 1 1
3 UFM 1 1
4 USQ 0.8 0.846154
5 UFG 0.797619 0.943662
6 U2F 0.797619 0.943662
7 UPF 0.797619 0.943662
8 AWU 0.77381 0.970588
9 UD2 0.73913 0.985294
10 UD1 0.73913 0.985294
11 UGA 0.738636 0.985075
12 UGB 0.738636 0.985075
13 UDP 0.717949 0.941176
14 UDX 0.715909 0.970588
15 UDP GAL 0.715909 0.970588
16 UAD 0.715909 0.970588
17 UTP 0.7125 0.941176
18 U5F 0.703704 0.941176
19 IUG 0.693878 0.835443
20 UGF 0.692308 0.929577
21 G3N 0.692308 0.942857
22 C5G 0.688889 0.943662
23 URM 0.681818 0.956522
24 660 0.681818 0.956522
25 UPU 0.670588 0.970149
26 EPZ 0.650485 0.971014
27 3UC 0.648936 0.943662
28 UNP 0.647059 0.914286
29 EEB 0.644231 0.957143
30 EPU 0.644231 0.957143
31 U5P 0.641026 0.926471
32 U 0.641026 0.926471
33 HP7 0.636364 0.970588
34 UD7 0.636364 0.956522
35 2GW 0.632653 0.957143
36 MJZ 0.63 0.942857
37 F5P 0.623762 0.942857
38 F5G 0.623762 0.956522
39 UD4 0.623762 0.942857
40 UPP 0.615385 0.942029
41 UDZ 0.615385 0.88
42 UDH 0.615385 0.866667
43 UMA 0.598214 0.971014
44 44P 0.597561 0.901408
45 UDM 0.59596 0.942857
46 12V 0.592233 0.929577
47 HWU 0.592233 0.929577
48 1GW 0.590476 0.917808
49 2KH 0.586207 0.914286
50 Y6W 0.585106 0.916667
51 UDP UDP 0.576471 0.911765
52 U22 0.567797 0.8375
53 U21 0.567797 0.858974
54 U20 0.567797 0.858974
55 URI 0.552632 0.865672
56 CJB 0.551282 0.850746
57 UP5 0.527273 0.855263
58 UAG 0.523438 0.917808
59 2QR 0.520325 0.848101
60 DAU 0.519608 0.891892
61 UA3 0.511905 0.911765
62 U3P 0.511905 0.911765
63 CSV 0.504762 0.878378
64 CSQ 0.504762 0.878378
65 4TC 0.504425 0.833333
66 4RA 0.492308 0.857143
67 UD0 0.484848 0.846154
68 PUP 0.480392 0.887324
69 UML 0.478571 0.858974
70 U2P 0.476744 0.926471
71 CXY 0.471154 0.916667
72 GKE 0.463636 0.8
73 GDD 0.463636 0.8
74 GDC 0.463636 0.8
75 FZK 0.454545 0.780488
76 CTP 0.447917 0.888889
77 HF4 0.447917 0.888889
78 CDP 0.446809 0.888889
79 ADQ 0.443396 0.828947
80 BUP 0.443299 0.876712
81 DKX 0.44186 0.774648
82 U2S 0.43956 0.77027
83 UMF 0.438202 0.833333
84 LSU 0.436893 0.72093
85 U4S 0.433333 0.733333
86 DUT 0.43299 0.861111
87 U3S 0.423913 0.756757
88 YSU 0.422018 0.75
89 5GW 0.421569 0.915493
90 DUD 0.421053 0.861111
91 5FU 0.417582 0.863014
92 C2G 0.417476 0.902778
93 UPA 0.416667 0.868421
94 0RC 0.415842 0.866667
95 U1S 0.415842 0.776316
96 7XL 0.415842 0.890411
97 2TU 0.411765 0.777778
98 UTP U U U 0.409524 0.897059
99 139 0.406504 0.835443
100 APU 0.401639 0.831169
101 PMP UD1 0.40146 0.835443
Ligand no: 2; Ligand: UDP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 UDP 1 1
2 UTP 0.892308 1
3 U5F 0.878788 1
4 UNP 0.8 0.970149
5 U5P 0.78125 0.984615
6 U 0.78125 0.984615
7 UPU 0.72973 0.940298
8 2KH 0.722222 0.970149
9 44P 0.720588 0.955882
10 UFM 0.717949 0.941176
11 URM 0.717949 0.927536
12 660 0.717949 0.927536
13 UPG 0.717949 0.941176
14 GDU 0.717949 0.941176
15 UDP UDP 0.714286 0.939394
16 UDH 0.705128 0.864865
17 UPP 0.705128 0.941176
18 UFG 0.691358 0.888889
19 U2F 0.691358 0.888889
20 UPF 0.691358 0.888889
21 AWU 0.6875 0.941176
22 UAD 0.670732 0.941176
23 UDX 0.670732 0.941176
24 3UC 0.658824 0.888889
25 UGA 0.654762 0.955224
26 UGB 0.654762 0.955224
27 USQ 0.654762 0.820513
28 G3N 0.647059 0.914286
29 UGF 0.647059 0.901408
30 UDM 0.636364 0.914286
31 URI 0.625 0.863636
32 UD1 0.622222 0.927536
33 UD2 0.622222 0.927536
34 UDP GAL 0.611765 0.913043
35 Y6W 0.607143 0.888889
36 CDP 0.605263 0.942029
37 HP7 0.591398 0.941176
38 UD7 0.591398 0.927536
39 MJZ 0.585106 0.914286
40 IUG 0.583333 0.810127
41 HWU 0.578947 0.901408
42 UD4 0.578947 0.914286
43 12V 0.578947 0.901408
44 F5G 0.578947 0.927536
45 F5P 0.578947 0.914286
46 CJB 0.573529 0.820895
47 UDZ 0.571429 0.853333
48 DUD 0.571429 0.913043
49 UP5 0.571429 0.853333
50 EPZ 0.56 0.914286
51 5GW 0.559524 0.942029
52 EEB 0.554455 0.901408
53 EPU 0.554455 0.901408
54 UA3 0.547945 0.939394
55 U3P 0.547945 0.939394
56 4TC 0.544554 0.831169
57 HF4 0.54321 0.942029
58 CTP 0.54321 0.942029
59 BUP 0.536585 0.928571
60 CSV 0.531915 0.851351
61 CSQ 0.531915 0.851351
62 DUT 0.52439 0.913043
63 4GW 0.516484 0.915493
64 UMA 0.513761 0.914286
65 U4S 0.513158 0.753425
66 U2P 0.506667 0.954545
67 U3S 0.5 0.753425
68 U2S 0.5 0.767123
69 FZK 0.494253 0.777778
70 PUP 0.48913 0.913043
71 U21 0.486957 0.810127
72 U20 0.486957 0.810127
73 U22 0.486957 0.790123
74 DKX 0.486486 0.746479
75 U1S 0.482759 0.75
76 0RC 0.482759 0.864865
77 2QR 0.478632 0.822785
78 5FU 0.474359 0.914286
79 LSU 0.472527 0.738095
80 8OD 0.47191 0.851351
81 C5G 0.468085 0.888889
82 7XL 0.465909 0.888889
83 UMF 0.461538 0.857143
84 G8D 0.460674 0.855263
85 2TM 0.45977 0.902778
86 UTP U U U 0.456522 0.895522
87 YSU 0.453608 0.746988
88 2TU 0.452055 0.774648
89 4RA 0.451613 0.855263
90 C2G 0.450549 0.901408
91 DU 0.45 0.898551
92 CAR 0.45 0.927536
93 UMP 0.45 0.898551
94 C5P 0.45 0.927536
95 C 0.45 0.927536
96 UAG 0.448 0.864865
97 CDC 0.446809 0.777778
98 5BU 0.444444 0.914286
99 UD0 0.444444 0.844156
100 N3E 0.440476 0.733333
101 UC5 0.440476 0.9
102 UUA 0.438356 0.772727
103 DUP 0.431818 0.887324
104 2GW 0.431373 0.901408
105 M7G 0.430108 0.780488
106 CNU 0.428571 0.927536
107 CDM 0.427083 0.842105
108 H6Y 0.425532 0.851351
109 16B 0.421687 0.888889
110 S5P 0.419753 0.915493
111 8GT 0.419355 0.855263
112 CDP MG 0.418605 0.885714
113 CXY 0.418367 0.888889
114 UPA 0.418182 0.842105
115 U2G 0.410714 0.822785
116 UML 0.408759 0.810127
117 UP6 0.407407 0.871429
118 M7M 0.40625 0.771084
119 1GW 0.40367 0.864865
120 BMP 0.402439 0.970149
121 APU 0.401786 0.828947
122 PMP UD1 0.401575 0.7875
123 DUT MG 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: GDU; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: UDP; Similar ligands found: 55
No: Ligand Similarity coefficient
1 YYY 0.9739
2 TYD 0.9699
3 TBD 0.9623
4 GCQ 0.9509
5 ADP 0.9410
6 DUN 0.9317
7 D4D 0.9237
8 ADX 0.9224
9 AU1 0.9218
10 AP2 0.9215
11 SON 0.9211
12 GDP 0.9193
13 DAT 0.9189
14 IDP 0.9155
15 PRX 0.9148
16 ADP MG 0.9122
17 BEF ADP 0.9122
18 AN2 0.9115
19 A12 0.9102
20 M33 0.9098
21 CA0 0.9083
22 G5A 0.9077
23 CUU 0.9055
24 GAP 0.8984
25 DGI 0.8977
26 GNH 0.8961
27 FZQ 0.8919
28 7D3 0.8915
29 DAL AMP 0.8905
30 H2U 0.8888
31 CH 0.8874
32 AZD 0.8849
33 PSU 0.8815
34 CK7 0.8802
35 AMP 0.8793
36 FN5 0.8781
37 6AD 0.8757
38 A5A 0.8754
39 HQ5 0.8747
40 DCM 0.8724
41 8LH 0.8718
42 8GD 0.8708
43 ATY 0.8691
44 BMQ 0.8679
45 U6M 0.8672
46 NUP 0.8671
47 DC 0.8658
48 DCP 0.8657
49 TMP 0.8642
50 C8M 0.8633
51 TTP 0.8581
52 ATP 0.8570
53 DDN 0.8568
54 C2R 0.8549
55 D4T 0.8531
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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