Receptor
PDB id Resolution Class Description Source Keywords
2AGD 1.9 Å EC: 2.4.1.90 CRYSTAL STRUCTURE OF HUMAN M340H-BETA-1,4-GALACTOSYLTRANSFER I(M340H-B4GAL-T1) IN COMPLEX WITH GLCNAC-BETA1,4-MAN-ALPHA1B ETA-OR HOMO SAPIENS BETA1 4-GALACTOSYLTRANSFERASE-I; TRISACCHARIDE; CLOSED CONFMUTANT TRANSFERASE
Ref.: OLIGOSACCHARIDE PREFERENCES OF BETA1,4-GALACTOSYLTRANSFERASE-I: CRYSTAL STRUCTURES MET340HIS MUTANT OF HUMAN BETA1,4-GALACTOSYLTRANSFE WITH A PENTASACCHARIDE AND TRISACCHARIDES OF THE N-MOIETY J.MOL.BIOL. V. 353 53 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DIO C:438;
 Invalid;
 none;
 submit data
88.105 C4 H8 O2 C1COC...
GOL A:417;
A:420;
A:421;
B:414;
B:415;
B:416;
B:419;
C:418;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MES C:439;
 Invalid;
 none;
 submit data
195.237 C6 H13 N O4 S C1COC...
MN A:400;
B:402;
C:404;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
54.938 Mn [Mn+2...
SO4 A:422;
A:423;
A:424;
A:433;
B:425;
B:426;
B:428;
B:429;
B:432;
B:434;
B:437;
C:427;
C:430;
C:431;
C:435;
C:436;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
UDH A:399;
B:401;
C:403;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
503.335 C15 H27 N3 O12 P2 C1=CN...
BMA MAN NAG F:1;
E:1;
D:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
545.491 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AGD 1.9 Å EC: 2.4.1.90 CRYSTAL STRUCTURE OF HUMAN M340H-BETA-1,4-GALACTOSYLTRANSFER I(M340H-B4GAL-T1) IN COMPLEX WITH GLCNAC-BETA1,4-MAN-ALPHA1B ETA-OR HOMO SAPIENS BETA1 4-GALACTOSYLTRANSFERASE-I; TRISACCHARIDE; CLOSED CONFMUTANT TRANSFERASE
Ref.: OLIGOSACCHARIDE PREFERENCES OF BETA1,4-GALACTOSYLTRANSFERASE-I: CRYSTAL STRUCTURES MET340HIS MUTANT OF HUMAN BETA1,4-GALACTOSYLTRANSFE WITH A PENTASACCHARIDE AND TRISACCHARIDES OF THE N-MOIETY J.MOL.BIOL. V. 353 53 2005
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AGD - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
2 2AE7 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
3 2AEC - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
4 2AES - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
5 2FYB - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1TVY - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
7 2AH9 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
8 3EE5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
9 1O0R - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
10 1FR8 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
11 4KRV - NGS C8 H15 N O9 S CC(=O)N[C@....
12 1TW1 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
13 1TW5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AGD - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
2 2AE7 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
3 2AEC - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
4 2AES - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
5 2FYB - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1TVY - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
7 2AH9 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
8 3EE5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
9 1O0R - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
10 1FR8 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
11 4KRV - NGS C8 H15 N O9 S CC(=O)N[C@....
12 1TW1 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
13 1TW5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
14 1FGX - U5P C9 H13 N2 O9 P C1=CN(C(=O....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2AGD - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
2 2AE7 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
3 2AEC - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
4 2AES - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
5 2FYB - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 1TVY - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
7 2AH9 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
8 3EE5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
9 1O0R - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
10 1FR8 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
11 4KRV - NGS C8 H15 N O9 S CC(=O)N[C@....
12 1TW1 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
13 1TW5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
14 1FGX - U5P C9 H13 N2 O9 P C1=CN(C(=O....
15 4LW3 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
16 4LW6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
17 3LW6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
18 4M4K - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
19 4IRP - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UDH; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 UDH 1 1
2 UDP 0.705128 0.864865
3 UTP 0.7 0.864865
4 U5F 0.691358 0.864865
5 UNP 0.654762 0.842105
6 UPP 0.640449 0.842105
7 U 0.628205 0.851351
8 U5P 0.628205 0.851351
9 UFM 0.615385 0.866667
10 UPG 0.615385 0.866667
11 GDU 0.615385 0.866667
12 AWU 0.608696 0.842105
13 44P 0.604938 0.88
14 UPU 0.602273 0.864865
15 URM 0.597826 0.905405
16 660 0.597826 0.905405
17 UPF 0.595745 0.822785
18 UFG 0.595745 0.822785
19 UDX 0.595745 0.866667
20 UAD 0.595745 0.866667
21 U2F 0.595745 0.822785
22 G3N 0.59375 0.893333
23 USQ 0.583333 0.764706
24 UDP UDP 0.583333 0.837838
25 UGA 0.583333 0.853333
26 UGB 0.583333 0.853333
27 UGF 0.57732 0.810127
28 2KH 0.574713 0.842105
29 3UC 0.571429 0.822785
30 F5P 0.552381 0.844156
31 UD4 0.552381 0.844156
32 UD1 0.543689 0.855263
33 UD2 0.543689 0.855263
34 MJZ 0.542857 0.844156
35 UDM 0.539216 0.893333
36 F5G 0.537736 0.831169
37 HP7 0.533333 0.842105
38 UD7 0.533333 0.831169
39 Y6W 0.525773 0.945946
40 HWU 0.523364 0.833333
41 12V 0.523364 0.833333
42 UP5 0.518182 0.792683
43 IUG 0.513761 0.735632
44 UDZ 0.504505 0.814815
45 EEB 0.504425 0.833333
46 URI 0.5 0.794521
47 UDP GAL 0.5 0.842105
48 4TC 0.495575 0.795181
49 EPZ 0.495575 0.844156
50 EPU 0.491228 0.833333
51 U20 0.472 0.864198
52 U21 0.472 0.864198
53 U22 0.472 0.865854
54 UMA 0.471074 0.844156
55 CSQ 0.46729 0.8125
56 CSV 0.46729 0.8125
57 CJB 0.463415 0.756757
58 FZK 0.459184 0.788235
59 CTP 0.452632 0.844156
60 HF4 0.452632 0.844156
61 CDP 0.451613 0.844156
62 0RC 0.44898 0.921053
63 U3P 0.448276 0.837838
64 UA3 0.448276 0.837838
65 BUP 0.447917 0.810127
66 2QR 0.44186 0.831325
67 LSU 0.441176 0.730337
68 DUT 0.4375 0.891892
69 C2G 0.435644 0.881579
70 4RA 0.42963 0.752941
71 YSU 0.425926 0.738636
72 DUD 0.425532 0.891892
73 C5G 0.424528 0.846154
74 U4S 0.422222 0.813333
75 UML 0.42069 0.935897
76 7XL 0.42 0.894737
77 CDC 0.419048 0.788235
78 UAG 0.416058 0.871795
79 1AA 0.415929 0.814815
80 U2P 0.41573 0.851351
81 PUP 0.415094 0.891892
82 CDM 0.415094 0.85
83 UD0 0.413043 0.744186
84 U2S 0.413043 0.826667
85 U3S 0.413043 0.813333
86 5GW 0.411765 0.820513
87 U1S 0.405941 0.807692
88 UTP U U U 0.4 0.8
Ligand no: 2; Ligand: BMA MAN NAG; Similar ligands found: 173
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA MAN NAG 1 1
2 BGC GAL NGA 0.782609 1
3 BGC GAL GLA NGA 0.736842 1
4 GAL NGA A2G 0.71831 0.9375
5 GAL NAG GAL 0.712329 1
6 MBG A2G 0.671429 0.957447
7 BGC GAL NAG 0.671053 1
8 GAL NAG GAL NAG GAL 0.666667 0.9375
9 GDL NAG 0.611111 0.9375
10 BGC GAL NGA GAL 0.607595 1
11 NAG NAG NAG NAG NAG NAG 0.6 0.918367
12 NAG NAG NAG NAG NAG NAG NAG NAG 0.6 0.918367
13 NAG NAG NAG NAG NAG 0.6 0.918367
14 NDG NAG NAG NAG NAG 0.6 0.918367
15 BMA MAN MAN NAG GAL NAG 0.591398 0.9375
16 A2G NAG 0.589041 0.9375
17 NAG GAL NAG 0.5875 0.9375
18 MAN NAG 0.583333 1
19 BGC GAL GLA NGA GAL 0.583333 1
20 BGC FUC GAL NAG 0.574713 0.978261
21 MAN MAN MAN NAG NAG 0.569767 0.9375
22 MBG NAG 0.567568 0.957447
23 BGC GAL FUC A2G 0.561798 0.978261
24 GAL GLA 0.560606 0.733333
25 NAG NAG BMA MAN NAG 0.555556 0.918367
26 GAL FUC A2G 0.555556 0.978261
27 GAL NGA 0.552632 0.93617
28 NAG NAG NAG NAG 0.548781 0.849057
29 NAG NAG NAG 0.548781 0.849057
30 NAG NAG NAG NAG NAG NAG NAG 0.548781 0.849057
31 GAL NAG FUC GAL 0.546512 0.978261
32 GLA NAG GAL FUC 0.546512 0.978261
33 BGC GAL NAG GAL 0.535714 1
34 BGC FUC GAL FUC A2G 0.533333 0.957447
35 MAN NAG GAL 0.530864 1
36 NAG GAL NAG GAL 0.529412 0.9375
37 NAG GAL NAG GAL NAG GAL 0.529412 0.918367
38 MMA MAN NAG 0.52439 0.957447
39 Z4S NAG NAG 0.523256 0.849057
40 GAL NAG GAL FUC FUC 0.522222 0.957447
41 BGC BGC BGC 0.521127 0.733333
42 BGC BGC BGC BGC BGC BGC 0.521127 0.733333
43 BGC BGC BGC BGC BGC 0.521127 0.733333
44 GLC BGC BGC BGC 0.521127 0.733333
45 BGC BGC BGC BGC BGC BGC BGC 0.521127 0.733333
46 GLC GAL NAG GAL FUC A2G 0.52 0.918367
47 Z3Q NGA 0.517647 0.762712
48 NAG NAG BMA MAN 0.516484 0.865385
49 NAG BDP NAG BDP NAG BDP NAG 0.516484 0.9
50 NDG NAG 0.512821 0.918367
51 MAN MAN NAG 0.511905 0.957447
52 BGC BGC BGC BGC BGC BGC BGC BGC 0.506494 0.733333
53 NAG GAL GAL 0.506173 1
54 NAG NOJ NAG 0.505747 0.818182
55 NAG NOJ NAG NAG 0.505747 0.803571
56 BGC FUC GAL NAG GAL 0.505263 0.978261
57 AMU NAG 0.5 0.9
58 3QL 0.5 0.865385
59 NAG NAG BMA 0.5 0.865385
60 NAG NGO 0.5 0.849057
61 NAG NAG BMA MAN MAN NAG GAL NAG 0.490385 0.918367
62 BGC GAL NAG NAG GAL GAL 0.489583 0.9375
63 BMA Z4Y NAG 0.488889 0.978261
64 NGT NAG 0.488372 0.775862
65 NAG GAL BGC GAL 0.488372 1
66 NAG GAL 0.486842 1
67 A2G GAL 0.486842 1
68 MAN BMA BMA BMA BMA BMA BMA 0.486111 0.733333
69 GLC GLC GLC GLC BGC GLC GLC 0.486111 0.733333
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.486111 0.733333
71 NAG GAL GLC NAG GLC RAM 0.483516 0.9375
72 SN5 SN5 0.481013 0.803922
73 NDG BMA MAN MAN NAG GAL NAG 0.480769 0.918367
74 NDG BMA MAN MAN NAG MAN MAN 0.47619 0.9375
75 NAG NAG MAN MAN MAN 0.474227 0.9375
76 BGC RAM BGC GAD 0.473684 0.714286
77 AMV NAG AMU NAG 0.473118 0.882353
78 6Y2 0.472527 0.703125
79 NAG NGT NAG 0.472527 0.762712
80 MAG 0.471429 0.893617
81 2F8 0.471429 0.893617
82 NAG FUC GAL FUC A2G 0.46875 0.918367
83 NAG GAL FUC FUC A2G 0.46875 0.918367
84 AH0 NAG 0.465909 0.833333
85 A2G GAL NAG 0.465909 0.9375
86 BGC GAL NAG GAL FUC 0.463918 0.978261
87 GAL NAG 0.4625 1
88 NM9 NAG 0.45977 0.882353
89 AO3 0.458333 0.692308
90 NAA AMI NAA 0.458333 0.692308
91 MAN MAN M6P 0.457831 0.611111
92 NDG NAG GLA NAG GLC RAM 0.457143 0.918367
93 BGC GLA GAL 0.457143 0.733333
94 NDG GLA NAG GLC RAM 0.457143 0.918367
95 NAG NAG NAG TMX 0.454545 0.775862
96 BGC GAL GLA 0.454545 0.733333
97 NAG NAG BMA MAN MAN NAG NAG 0.453704 0.849057
98 BMA BMA BMA BMA 0.45 0.733333
99 GUM 0.44898 0.803571
100 TVD GAL 0.448718 0.918367
101 GN1 0.445946 0.75
102 NG1 0.445946 0.75
103 BGC GAL SIA NAG 0.442478 0.865385
104 GLC GAL NAG GAL FUC GLA 0.441176 0.978261
105 NAG AH0 0.44086 0.833333
106 UMG 0.44 0.803571
107 MA8 0.439024 0.843137
108 HSH A2G FUC 0.4375 0.818182
109 GAL 2NA NAG 0.436893 0.882353
110 3YW 0.435897 0.913043
111 BGC BGC BGC BGC 0.435294 0.733333
112 YZ0 MAN MAN NAG MAN 0.434343 0.957447
113 C4W NAG FUC BMA MAN 0.433962 0.865385
114 NAG BMA MAN MAN NAG GAL NAG GAL 0.432692 0.918367
115 C4W NAG FUC BMA MAN MAN NAG 0.432203 0.865385
116 NAG BMA 0.432099 0.897959
117 BGC GAL NAG GAL FUC FUC 0.431373 0.957447
118 NDG GLA GLC NAG GLC RAM 0.431193 0.918367
119 MGC GAL 0.43038 0.957447
120 MAN BMA BMA 0.43038 0.702128
121 G2F SHG BGC BGC 0.43038 0.673469
122 BDP NPO NDG BDP NDG 0.429907 0.703125
123 C4W NAG FUC BMA MAN NAG 0.428571 0.865385
124 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.427273 0.9375
125 FHY 0.427083 0.849057
126 NAG NAG BMA BMA 0.425532 0.833333
127 LEC NGA 0.425532 0.703125
128 BMA MAN MAN 0.425 0.733333
129 GAL SIA NGA 0.424528 0.865385
130 GCU BGC 0.423077 0.717391
131 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.421488 0.775862
132 NAG G6S 0.420455 0.725806
133 NAG GAL FUC A2G 0.420455 0.978261
134 TNR 0.419753 0.86
135 GYU 0.419753 0.767857
136 MGL GAL 0.418919 0.73913
137 GDL PHJ NAG 0.417476 0.737705
138 C4W NAG FUC BMA 0.415842 0.865385
139 NAG GAL FUC 0.41573 0.978261
140 C4W NAG FUC BMA MAN MAN NAG NAG 0.415254 0.865385
141 G2F BGC BGC BGC BGC BGC 0.414634 0.66
142 BGC 5VQ GAL GLA 0.4125 0.708333
143 MMA MAN NAG MAN NAG NAG 0.412371 0.9
144 BGC GLC GLC GLC 0.411765 0.733333
145 GLC GLC GLC GLC GLC 0.411765 0.733333
146 JXD 0.411215 0.661765
147 GAL NAG GAL SIA 0.410714 0.849057
148 NAG FUC GAL 0.409091 0.978261
149 GYP GZL NAG 0.408163 0.9
150 NAG NAG BMA MAN MAN MAN MAN 0.40708 0.865385
151 BMA BMA BMA BMA GLA 0.406977 0.733333
152 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.406977 0.733333
153 BGC XGP 0.405063 0.611111
154 G3I 0.404762 0.76
155 G2I 0.404762 0.76
156 MAN NAG PO4 NGA PO4 0.404255 0.789474
157 MUB ALA NAG DGN 0.40367 0.818182
158 C4W NAG FUC BMA MAN NAG GAL 0.403509 0.775862
159 SER A2G 0.402439 0.843137
160 NAG FUC 0.402439 0.956522
161 TXT 0.4 0.87234
162 NAG 0.4 0.888889
163 QV4 0.4 0.836735
164 BM3 0.4 0.888889
165 NDG 0.4 0.888889
166 NAG BMA MAN MAN MAN MAN 0.4 1
167 LOG GAL 0.4 0.803571
168 BGC GAL GLA NGA GAL SIA 0.4 0.865385
169 1GN ACY GAL 1GN BGC ACY GAL BGC 0.4 0.9375
170 NGA 0.4 0.888889
171 A2G 0.4 0.888889
172 HSQ 0.4 0.888889
173 NAA AMI NA1 0.4 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: UDH; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BMA MAN NAG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AGD; Ligand: BMA MAN NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2agd.bio3) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AGD; Ligand: UDH; 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: 2agd.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2AGD; Ligand: UDH; 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: 2agd.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2AGD; Ligand: UDH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2agd.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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