Receptor
PDB id Resolution Class Description Source Keywords
2AM3 1.8 Å EC: 2.4.1.101 CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINYLTRANSFERASE I IN CO UDP-GLUCOSE ORYCTOLAGUS CUNICULUS TRANSFERASE N-ACETYLGLUCOSAMINYLTRANSFERASE GLYCOSYLTRANSFUDP-GLCNAC UDP-GLUCOSE
Ref.: X-RAY CRYSTAL STRUCTURES OF RABBIT N-ACETYLGLUCOSAMINYLTRANSFERASE I (GNT I) IN COMPLE DONOR SUBSTRATE ANALOGUES. J.MOL.BIOL. V. 360 67 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:450;
A:451;
A:452;
A:453;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN A:448;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
UPG A:449;
Valid;
none;
submit data
566.302 C15 H24 N2 O17 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2APC 1.5 Å EC: 2.4.1.101 CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINYLTRANSFERASE I IN CO UDP-GLCNAC PHOSPHONATE ORYCTOLAGUS CUNICULUS TRANSFERASE N-ACETYLGLUCOSAMINYLTRANSFERASE GLYCOSYLTRANSFUDP-GLCNAC UDP-GLCNAC PHOSPHONATE
Ref.: X-RAY CRYSTAL STRUCTURES OF RABBIT N-ACETYLGLUCOSAMINYLTRANSFERASE I (GNT I) IN COMPLE DONOR SUBSTRATE ANALOGUES. J.MOL.BIOL. V. 360 67 2006
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2APC Ki = 28 uM UDM C18 H29 N3 O16 P2 CC(=O)N[C@....
2 2AM4 Ki = 190 uM U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
3 2AM3 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1FOA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 2AM5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2APC Ki = 28 uM UDM C18 H29 N3 O16 P2 CC(=O)N[C@....
2 2AM4 Ki = 190 uM U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
3 2AM3 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1FOA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 2AM5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2APC Ki = 28 uM UDM C18 H29 N3 O16 P2 CC(=O)N[C@....
2 2AM4 Ki = 190 uM U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
3 2AM3 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 1FOA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 2AM5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UPG; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 GDU 1 1
2 UFM 1 1
3 UPG 1 1
4 GUD 1 1
5 USQ 0.8 0.846154
6 UFG 0.797619 0.943662
7 U2F 0.797619 0.943662
8 UPF 0.797619 0.943662
9 UD1 0.73913 0.985294
10 UD2 0.73913 0.985294
11 UGB 0.738636 0.985075
12 UGA 0.738636 0.985075
13 UDP 0.717949 0.941176
14 UDX 0.715909 0.970588
15 UAD 0.715909 0.970588
16 UDP GAL 0.715909 0.970588
17 UTP 0.7125 0.941176
18 IUG 0.693878 0.835443
19 G3N 0.692308 0.942857
20 C5G 0.688889 0.943662
21 URM 0.681818 0.956522
22 660 0.681818 0.956522
23 UPU 0.670588 0.970149
24 EPZ 0.650485 0.971014
25 3UC 0.648936 0.943662
26 UNP 0.647059 0.914286
27 EEB 0.644231 0.957143
28 EPU 0.644231 0.957143
29 U5P 0.641026 0.926471
30 HP7 0.636364 0.970588
31 UD7 0.636364 0.956522
32 2GW 0.632653 0.957143
33 MJZ 0.63 0.942857
34 UD4 0.623762 0.942857
35 UDH 0.615385 0.866667
36 UPP 0.615385 0.942029
37 UDZ 0.615385 0.88
38 UMA 0.598214 0.971014
39 44P 0.597561 0.901408
40 UDM 0.59596 0.942857
41 12V 0.592233 0.929577
42 HWU 0.592233 0.929577
43 1GW 0.590476 0.917808
44 2KH 0.586207 0.914286
45 Y6W 0.585106 0.916667
46 UDP UDP 0.576471 0.911765
47 U22 0.567797 0.8375
48 U21 0.567797 0.858974
49 U20 0.567797 0.858974
50 URI 0.552632 0.865672
51 U 0.552632 0.865672
52 CJB 0.551282 0.850746
53 UP5 0.527273 0.855263
54 UAG 0.523438 0.917808
55 2QR 0.520325 0.848101
56 DAU 0.519608 0.891892
57 U3P 0.511905 0.911765
58 UA3 0.511905 0.911765
59 CSQ 0.504762 0.878378
60 CSV 0.504762 0.878378
61 4TC 0.504425 0.833333
62 U U 0.5 0.927536
63 4RA 0.492308 0.857143
64 UD0 0.484848 0.846154
65 PUP 0.480392 0.887324
66 UML 0.478571 0.858974
67 U2P 0.476744 0.926471
68 CXY 0.471154 0.916667
69 GDD 0.463636 0.8
70 GKE 0.463636 0.8
71 GDC 0.463636 0.8
72 A U 0.461538 0.831169
73 CTP 0.447917 0.888889
74 CDP 0.446809 0.888889
75 CH 0.444444 0.861111
76 ADQ 0.443396 0.828947
77 DKX 0.44186 0.774648
78 U2S 0.43956 0.77027
79 UMF 0.438202 0.833333
80 U4S 0.433333 0.733333
81 DUT 0.43299 0.861111
82 U3S 0.423913 0.756757
83 5GW 0.421569 0.915493
84 DUD 0.421053 0.861111
85 5FU 0.417582 0.863014
86 C2G 0.417476 0.902778
87 UPA 0.416667 0.868421
88 7XL 0.415842 0.890411
89 U1S 0.415842 0.776316
90 U U U U 0.413462 0.913043
91 2TU 0.411765 0.777778
92 UTP U U U 0.409524 0.897059
93 139 0.406504 0.835443
94 APU 0.401639 0.831169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2APC; Ligand: UDM; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 2apc.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.007241 0.42627 None
2 4I90 CHT 0.01584 0.41406 1.65016
3 2P4S DIH 0.01087 0.40788 1.75439
4 2VHL GLP 0.01786 0.40546 1.75439
5 4BHL ARG 0.01388 0.41362 2.04678
6 5NTW 98N 0.01028 0.4063 2.33463
7 2Z9I GLY ALA THR VAL 0.03089 0.4034 2.33918
8 3ZF8 GDP 0.0007303 0.46885 2.62295
9 2D7I UDP 0.004515 0.42597 2.63158
10 4MOB ADP 0.01096 0.42235 3.01205
11 4A91 GLU 0.03241 0.40354 3.02013
12 2J0B UDP 0.0001608 0.51822 3.21429
13 3W68 PBU 0.01987 0.40721 3.38346
14 5N53 8NB 0.0286 0.40139 3.58974
15 5WSY 7UC 0.004657 0.43461 4.04624
16 3B9Z CO2 0.002649 0.43954 4.09357
17 3O01 DXC 0.0348 0.42209 4.22078
18 5TZJ UD1 0.00009401 0.42824 4.38596
19 1QGQ UDP 0.0003759 0.48897 4.70588
20 3K8D CTP 0.006032 0.4159 4.92424
21 2WOR 2AN 0.03632 0.4018 5
22 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03506 0.40484 5.10204
23 4EHQ GBL 0.01063 0.42639 5.40541
24 1GEG GLC 0.01633 0.43415 5.46875
25 5EXA 5SO 0.0052 0.43222 5.65217
26 1JGS SAL 0.02518 0.40277 5.7971
27 1EI6 PPF 0.01423 0.42306 5.84795
28 3CBC DBS 0.005088 0.43715 6.56566
29 1OMZ UD2 0.0001754 0.46649 6.72515
30 1YP4 ADP 0.001283 0.43804 6.72515
31 1C3X 8IG 0.02214 0.40721 6.72515
32 1GJW GLC 0.03393 0.40252 7.01754
33 5FV9 Y6W 0.0007151 0.42401 7.60234
34 2FFU UDP 0.005908 0.40873 7.60234
35 5FV9 UDP 0.001998 0.4029 7.60234
36 2Y6P CTP 0.01082 0.40415 7.69231
37 2HK9 SKM 0.02419 0.4022 7.89474
38 2HIM ASN 0.02175 0.40142 7.89474
39 1LPD ADE 0.01768 0.40162 8.47953
40 3FUR Z12 0.01344 0.41421 8.82353
41 3O5N BR0 0.01022 0.41288 8.92857
42 1QH8 HCA 0.04108 0.40411 9.41423
43 2QGI UDP 0.0003332 0.50304 12.9032
44 3CU0 UDP 0.002399 0.42215 13.879
45 4M1U A2G MBG 0.03136 0.41304 17.1429
46 1V84 UDP 0.004472 0.43549 19.3676
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