Receptor
PDB id Resolution Class Description Source Keywords
1TW5 2.3 Å EC: 2.4.1.22 BETA1,4-GALACTOSYLTRANSFERASE MUTANT M344H-GAL-T1 IN COMPLEX WITH CHITOBIOSE BOS TAURUS MET344HIS MUTATION; CLOSED CONFORMATION; CHITOBIOSE BINDINGTRANSFERASE
Ref.: EFFECT OF THE MET344HIS MUTATION ON THE CONFORMATIONAL DYNAMICS OF BOVINE BETA-1,4-GALACTOSYLTRANSFERASE: CRYSTAL STRUCTURE OF THE MET344HIS MUTANT IN COMPLEX WITH CHITOBIOSE BIOCHEMISTRY V. 43 12513 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CBS A:100;
B:405;
B:406;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
424.4 C16 H28 N2 O11 CC(=O...
DIO A:860;
B:861;
Invalid;
Invalid;
none;
none;
submit data
88.105 C4 H8 O2 C1COC...
MES A:870;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MN A:403;
B:805;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
SO4 A:852;
A:853;
A:854;
A:855;
B:856;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
UDH A:404;
B:806;
Valid;
Valid;
none;
none;
submit data
503.335 C15 H27 N3 O12 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AGD 1.9 Å EC: 2.4.1.22 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 BETA14-GALACTOSYLTRANSFERASE-I; TRISACCHARIDE; CLOSED CONFOMUTANT 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 (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2AGD - NAG MAN BMA n/a n/a
2 2AE7 - NAG MAN n/a n/a
3 1TVY - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
4 2AEC - NAG MAN BMA n/a n/a
5 2AH9 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
6 3EE5 - NAG GAL 2NA n/a n/a
7 1O0R - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
8 1FR8 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
9 4KRV - NGS C8 H15 N O9 S CC(=O)NC1C....
10 1TW1 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
11 2AES - NAG MAN BMA n/a n/a
12 1FGX - U5P C9 H13 N2 O9 P C1=CN(C(=O....
13 1TW5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
14 2FYB - UDP C9 H14 N2 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 2 families.
1 2AGD - NAG MAN BMA n/a n/a
2 2AE7 - NAG MAN n/a n/a
3 1TVY - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
4 2AEC - NAG MAN BMA n/a n/a
5 2AH9 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
6 3EE5 - NAG GAL 2NA n/a n/a
7 1O0R - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
8 1FR8 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
9 4KRV - NGS C8 H15 N O9 S CC(=O)NC1C....
10 1TW1 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
11 2AES - NAG MAN BMA n/a n/a
12 1FGX - U5P C9 H13 N2 O9 P C1=CN(C(=O....
13 1TW5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
14 2FYB - UDP C9 H14 N2 O12 P2 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 4LW6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 3LW6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 4LW3 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
4 4M4K - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
5 4IRP - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 2AGD - NAG MAN BMA n/a n/a
7 2AE7 - NAG MAN n/a n/a
8 1TVY - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
9 2AEC - NAG MAN BMA n/a n/a
10 2AH9 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
11 3EE5 - NAG GAL 2NA n/a n/a
12 1O0R - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
13 1FR8 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
14 4KRV - NGS C8 H15 N O9 S CC(=O)NC1C....
15 1TW1 - GDU C15 H24 N2 O17 P2 C1=CN(C(=O....
16 2AES - NAG MAN BMA n/a n/a
17 1FGX - U5P C9 H13 N2 O9 P C1=CN(C(=O....
18 1TW5 - UDH C15 H27 N3 O12 P2 C1=CN(C(=O....
19 2FYB - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CBS; Similar ligands found: 164
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NDG 1 1
2 CBS 1 1
3 NAG NAG 1 1
4 NAG GDL 1 1
5 CBS CBS 1 1
6 NAG NAG NDG 0.929825 0.979592
7 NAG NAG NAG NDG 0.929825 0.979592
8 NDG NAG NAG NDG 0.929825 0.979592
9 NDG NAG NAG NDG NAG 0.929825 0.979592
10 NAG NAG NAG NAG NDG NAG 0.929825 0.979592
11 NAG NAG NAG 0.929825 0.979592
12 NAG NAG NAG NAG 0.929825 0.979592
13 NAG NAG NAG NAG NAG NAG 0.929825 0.979592
14 NAG NAG NAG NAG NDG 0.929825 0.979592
15 NDG NAG NAG NAG 0.929825 0.979592
16 NAG NAG NAG NAG NAG 0.929825 0.979592
17 NDG NAG NAG 0.929825 0.979592
18 CTO 0.929825 0.979592
19 NAG NAG NAG NAG NAG NAG NAG NAG 0.929825 0.979592
20 NAG NAG NAG NAG NAG NAG NAG 0.736111 0.888889
21 SN5 SN5 0.725806 0.826923
22 NDG GAL 0.716667 0.9375
23 GAL NAG 0.716667 0.9375
24 GAL NDG 0.716667 0.9375
25 NLC 0.716667 0.9375
26 NDG NAG 0.6875 0.979592
27 CTO TMX 0.685714 0.827586
28 TCG 0.685714 0.827586
29 A2G GAL NAG FUC 0.675325 0.979592
30 NAG A2G 0.65625 1
31 NAG NGA 0.65625 1
32 MAN NAG 0.650794 0.9375
33 A2G MBG 0.646154 0.938776
34 MBG A2G 0.646154 0.938776
35 GAL NAG GAL NAG GAL NAG 0.643836 0.979592
36 NAG GAL GAL NAG 0.643836 1
37 NGA GAL 0.640625 0.9375
38 MAN BMA NAG 0.623188 0.9375
39 NAG GAL GAL 0.623188 0.9375
40 GLA GAL NAG 0.623188 0.9375
41 NAG BMA NAG MAN MAN NAG NAG 0.609195 0.979592
42 NAG NGO 0.605634 0.886792
43 NAG GAL BGC 0.60274 0.9375
44 FUC GAL NDG 0.597222 0.958333
45 NDG GAL FUC 0.597222 0.958333
46 FUL GAL NAG 0.597222 0.958333
47 FUC GAL NAG 0.597222 0.958333
48 DR2 0.597222 0.958333
49 NAG AMU 0.586667 0.96
50 NAG MUB 0.586667 0.96
51 DLD 0.578947 0.827586
52 GAL NGA A2G 0.577465 1
53 G6S NAG 0.575342 0.725806
54 NOJ NAG NAG 0.571429 0.888889
55 NOJ NAG NAG NAG 0.571429 0.872727
56 NAG MAN BMA NDG MAN NAG GAL 0.565217 0.979592
57 MAN MAN NAG MAN NAG 0.564706 1
58 NAG NAG BMA MAN MAN 0.564706 1
59 NGA GLA GAL BGC 0.564103 0.9375
60 M5G 0.55914 1
61 NAG MAN MAN 0.552632 0.9375
62 NAG MAN BMA 0.552632 0.9375
63 NGT NAG 0.552632 0.79661
64 2F8 0.55 0.877551
65 NAG NAG NGT 0.55 0.813559
66 MAG 0.55 0.877551
67 FUC GLA A2G 0.546667 0.958333
68 A2G GAL FUC 0.546667 0.958333
69 A2G GLA FUC 0.546667 0.958333
70 FUC GAL A2G 0.546667 0.958333
71 NGA GAL FUC 0.546667 0.958333
72 FUC GL0 A2G 0.546667 0.958333
73 BM3 0.54386 0.833333
74 A2G 0.54386 0.833333
75 NAG 0.54386 0.833333
76 NGA 0.54386 0.833333
77 HSQ 0.54386 0.833333
78 NDG 0.54386 0.833333
79 GAL NAG MAN 0.540541 0.9375
80 HS2 0.540541 0.862745
81 MAN NAG GAL 0.540541 0.9375
82 MAN MAN NAG 0.539474 0.9
83 NAG MAN MMA 0.533333 0.938776
84 GLA NAG GAL FUC 0.530864 0.958333
85 NAG AMU NAG AMV 0.53012 0.941176
86 UNU GAL NAG 0.525 0.94
87 NAG MAN MAN MAN NAG 0.52439 1
88 A2G GAL BGC FUC 0.517647 0.958333
89 NG1 0.515625 0.741379
90 GN1 0.515625 0.741379
91 GCS GCS NAG 0.5125 0.92
92 GLC GAL NAG GAL 0.5125 0.9375
93 GAL NAG GAL BGC 0.5125 0.9375
94 AO3 0.511628 0.738462
95 NAG MAN GAL BMA NDG MAN NAG GAL 0.51087 0.979592
96 NAG MAN GAL BMA NAG MAN NAG GAL 0.51087 0.979592
97 MAN BMA NAG NAG MAN NAG GAL GAL 0.51087 0.979592
98 NAG MAN MAN MAN NAG GAL NAG GAL 0.51087 0.979592
99 ASG 0.507692 0.65625
100 NAG NDG BMA 0.506329 0.923077
101 NAG NAG BMA 0.506329 0.923077
102 FUC GAL NAG A2G FUC 0.505747 0.979592
103 NAG GAL GAL NAG GAL 0.5 1
104 GUM 0.5 0.857143
105 NAA NAA AMI 0.494382 0.705882
106 FUC BGC GAL NAG 0.494118 0.958333
107 GAL NAG GAL 0.493671 0.9
108 UMG 0.488889 0.857143
109 NAG BDP NAG BDP NAG BDP NAG 0.488372 0.96
110 NAG GCU NAG GCU NAG GCU 5AX 0.488372 0.96
111 BGC FUC GAL FUC A2G 0.488372 0.938776
112 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.484848 1
113 GYU 0.478873 0.821429
114 MMA MAN NAG MAN NAG NAG 0.476744 0.96
115 NAG NAG BMA MAN NAG 0.473684 0.90566
116 BEK GAL NAG 0.47191 0.842105
117 GAL NGA 0.471429 0.9375
118 A2G GAL 0.471429 0.9375
119 GAL A2G 0.471429 0.9375
120 NAG GAL 0.471429 0.9375
121 NAG GCU NAG GCD 0.463918 0.888889
122 MA8 0.459459 0.830189
123 NAG AH0 0.458824 0.888889
124 AH0 NAG 0.458824 0.888889
125 TNR 0.458333 0.882353
126 NAG NAG BMA MAN 0.454545 0.923077
127 BGC GAL NAG GAL 0.451219 0.9375
128 A2G GAL NAG FUC GAL GLC 0.44898 0.979592
129 NAG MU2 0.44898 0.872727
130 GAL NDG FUC 0.443038 0.958333
131 FUC NAG GAL 0.443038 0.958333
132 GAL NAG FUC 0.443038 0.958333
133 FUC NDG GAL 0.443038 0.958333
134 NAG NAG BMA BMA 0.44186 0.888889
135 NAG NAG BMA MAN MAN NAG NAG 0.441176 0.90566
136 NAG AMU ALA DGL 0.44 0.888889
137 FUC GAL NDG FUC 0.439024 0.938776
138 FUC GAL NAG FUC 0.439024 0.938776
139 BDZ 0.439024 0.938776
140 FUC NDG GAL FUC 0.439024 0.938776
141 FUC NAG GAL FUC 0.439024 0.938776
142 BCW 0.439024 0.938776
143 WZ5 0.434783 0.938776
144 NAG GDL PHJ 0.431579 0.786885
145 SNG 0.430769 0.803922
146 GYT 0.43038 0.813559
147 NAG MAN GAL MAN MAN NAG GAL 0.430108 1
148 FUC BGC GAL NAG GAL 0.430108 0.958333
149 NA1 NAA AMI 0.427083 0.727273
150 SN5 SN5 NGT 0.425287 0.716667
151 LEC 0.423077 0.703125
152 SN5 NGT 0.421687 0.716667
153 NAG GAL SIA 0.42 0.90566
154 DR3 0.414634 0.958333
155 NAG GAL FUC 0.414634 0.958333
156 NAG SIA GAL 0.414141 0.923077
157 NAG GAL NGC 0.413462 0.886792
158 NAG BMA 0.413333 0.846154
159 BMX 0.411765 0.724138
160 YX1 0.411765 0.646154
161 16G 0.411765 0.724138
162 GAL MGC 0.410959 0.938776
163 STZ 0.405797 0.671875
164 FUC GAL NAG GAL BGC 0.404255 0.958333
Ligand no: 2; Ligand: UDH; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 UDH 1 1
2 UDP 0.705128 0.864865
3 UTP 0.7 0.864865
4 UNP 0.654762 0.842105
5 UPP 0.640449 0.842105
6 U 0.628205 0.851351
7 U5P 0.628205 0.851351
8 GUD 0.615385 0.866667
9 GDU 0.615385 0.866667
10 UFM 0.615385 0.866667
11 UPG 0.615385 0.866667
12 44P 0.604938 0.88
13 UPU 0.602273 0.864865
14 UPF 0.595745 0.822785
15 UFG 0.595745 0.822785
16 UAD 0.595745 0.866667
17 U2F 0.595745 0.822785
18 UDX 0.595745 0.866667
19 UDP UDP 0.583333 0.837838
20 USQ 0.583333 0.764706
21 UGA 0.583333 0.853333
22 UGB 0.583333 0.853333
23 2KH 0.574713 0.842105
24 UD4 0.552381 0.844156
25 UD2 0.543689 0.855263
26 UD1 0.543689 0.855263
27 MJZ 0.542857 0.844156
28 UDM 0.539216 0.893333
29 UD7 0.533333 0.831169
30 HP7 0.533333 0.842105
31 HWU 0.523364 0.833333
32 12V 0.523364 0.833333
33 UP5 0.518182 0.792683
34 IUG 0.513761 0.735632
35 UDZ 0.504505 0.814815
36 EEB 0.504425 0.833333
37 URI 0.5 0.794521
38 UDP GAL 0.5 0.842105
39 4TC 0.495575 0.795181
40 EPZ 0.495575 0.844156
41 EPU 0.491228 0.833333
42 U U 0.49 0.828947
43 U21 0.472 0.864198
44 U20 0.472 0.864198
45 U22 0.472 0.865854
46 UMA 0.471074 0.844156
47 CSQ 0.46729 0.8125
48 CSV 0.46729 0.8125
49 CJB 0.463415 0.756757
50 CTP 0.452632 0.844156
51 CDP 0.451613 0.844156
52 U3P 0.448276 0.837838
53 UA3 0.448276 0.837838
54 2QR 0.44186 0.831325
55 DUT 0.4375 0.891892
56 C2G 0.435644 0.881579
57 A U 0.428571 0.771084
58 DUD 0.425532 0.891892
59 C5G 0.424528 0.846154
60 U4S 0.422222 0.813333
61 UML 0.42069 0.935897
62 CDC 0.419048 0.788235
63 UAG 0.416058 0.871795
64 1AA 0.415929 0.814815
65 U2P 0.41573 0.851351
66 PUP 0.415094 0.891892
67 CDM 0.415094 0.85
68 UD0 0.413043 0.744186
69 U2S 0.413043 0.826667
70 U3S 0.413043 0.813333
71 5GW 0.411765 0.820513
72 U1S 0.405941 0.807692
73 UTP U U U 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AGD; Ligand: UDH; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 2agd.bio3) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2D7I UDP 0.003468 0.44438
2 4AMF ACP 0.01269 0.4347
3 4D0Z HWU 0.001073 0.42942
4 2OVW CBI 0.01061 0.42889
5 4D0Z HWU 0.002703 0.42592
6 4GK9 MAN BMA MAN MAN MAN 0.02055 0.425
7 4D0Z HWU 0.001839 0.42002
8 4D0Z HWU 0.001556 0.41991
9 3JSZ UPG 0.005385 0.41296
10 4D0Z HWU 0.002004 0.40998
11 4D0Z HWU 0.004631 0.40671
12 1YQC GLV 0.02192 0.4053
13 1A0T SUC 0.04701 0.40384
14 1O7Q GAL NAG 0.004266 0.4
15 1O7Q UDP 0.004266 0.4
Pocket No.: 2; Query (leader) PDB : 2AGD; Ligand: UDH; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 2agd.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2D7I UDP 0.003938 0.44167
2 2OVW CBI 0.009718 0.43086
3 4D0Z HWU 0.001275 0.42641
4 4D0Z HWU 0.002961 0.42421
5 4D0Z HWU 0.001652 0.41889
6 4D0Z HWU 0.002106 0.41766
7 3JSZ UPG 0.00481 0.41509
8 4D0Z HWU 0.002154 0.40878
9 2Y2B AH0 0.04169 0.40618
10 1A0T SUC 0.04621 0.40448
11 4NYT PC 0.02503 0.40361
12 1O7Q GAL NAG 0.003602 0.40285
13 1O7Q UDP 0.003602 0.40285
14 2Q2Y MKR 0.02466 0.4001
15 2Q2Y ADP 0.02466 0.4001
Pocket No.: 3; Query (leader) PDB : 2AGD; Ligand: NAG MAN BMA; Similar sites found: 14
This union binding pocket(no: 3) in the query (biounit: 2agd.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2D7I UDP 0.004145 0.44193
2 2OVW CBI 0.008505 0.43515
3 2OVW CBI 0.008754 0.4345
4 4D0Z HWU 0.001572 0.42419
5 4D0Z HWU 0.003344 0.4233
6 4D0Z HWU 0.00222 0.41523
7 4D0Z HWU 0.002634 0.41516
8 3JSZ UPG 0.005539 0.41377
9 1A0T SUC 0.03864 0.4114
10 1O7Q GAL NAG 0.002558 0.41001
11 1O7Q UDP 0.002558 0.41001
12 4D0Z HWU 0.005938 0.40362
13 4D0Z HWU 0.003266 0.40327
14 4AOI 4K0 0.02158 0.40297
Pocket No.: 4; Query (leader) PDB : 2AGD; Ligand: UDH; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 2agd.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2D7I UDP 0.004145 0.44193
2 2OVW CBI 0.008505 0.43515
3 2OVW CBI 0.008754 0.4345
4 4D0Z HWU 0.001572 0.42419
5 4D0Z HWU 0.003344 0.4233
6 4D0Z HWU 0.00222 0.41523
7 4D0Z HWU 0.002634 0.41516
8 3JSZ UPG 0.005539 0.41377
9 1A0T SUC 0.03864 0.4114
10 1O7Q GAL NAG 0.002558 0.41001
11 1O7Q UDP 0.002558 0.41001
12 4D0Z HWU 0.005938 0.40362
13 4D0Z HWU 0.003266 0.40327
14 4AOI 4K0 0.02158 0.40297
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