Receptor
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
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;
A:454;
A:455;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
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...
UDM A:449;
 Valid;
 none;
 Ki = 28 uM
605.381 C18 H29 N3 O16 P2 CC(=O...
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: UDM; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 UDM 1 1
2 660 0.755556 0.985507
3 URM 0.755556 0.985507
4 UD2 0.683168 0.957143
5 UD1 0.683168 0.957143
6 UDP 0.636364 0.914286
7 HP7 0.622642 0.942857
8 UPU 0.617021 0.942029
9 UTP 0.615385 0.914286
10 HWU 0.611111 0.930556
11 12V 0.611111 0.930556
12 MJZ 0.601852 0.916667
13 GDU 0.59596 0.942857
14 UFM 0.59596 0.942857
15 UPG 0.59596 0.942857
16 GUD 0.59596 0.942857
17 UNP 0.595745 0.888889
18 EPZ 0.59292 0.943662
19 UD7 0.592593 0.929577
20 EPU 0.587719 0.930556
21 EEB 0.587719 0.930556
22 UD4 0.581818 0.916667
23 UDZ 0.575221 0.857143
24 U5P 0.568182 0.9
25 UGB 0.567308 0.928571
26 UGA 0.567308 0.928571
27 U2F 0.563107 0.891892
28 UPF 0.563107 0.891892
29 Y6W 0.558824 0.944444
30 UPP 0.554455 0.915493
31 44P 0.549451 0.902778
32 UMA 0.54918 0.943662
33 UFG 0.548077 0.891892
34 2KH 0.541667 0.888889
35 UDH 0.539216 0.893333
36 USQ 0.537736 0.825
37 UDX 0.533333 0.942857
38 UAD 0.533333 0.942857
39 3UC 0.527778 0.891892
40 U20 0.523438 0.884615
41 U21 0.523438 0.884615
42 U22 0.523438 0.8625
43 UDP GAL 0.518868 0.915493
44 G3N 0.518519 0.916667
45 UDP UDP 0.515789 0.885714
46 4TC 0.5 0.835443
47 UAG 0.49635 0.918919
48 U 0.488372 0.84058
49 URI 0.488372 0.84058
50 UP5 0.483333 0.833333
51 CSV 0.473684 0.855263
52 CSQ 0.473684 0.855263
53 UA3 0.473118 0.885714
54 U3P 0.473118 0.885714
55 CJB 0.47191 0.826087
56 UD0 0.471429 0.825
57 U U 0.46789 0.901408
58 4RA 0.467626 0.835443
59 IUG 0.466667 0.792683
60 UML 0.456376 0.884615
61 2QR 0.437956 0.85
62 PUP 0.4375 0.915493
63 U1S 0.429907 0.779221
64 PMP UD1 0.425532 0.8
65 A U 0.425197 0.810127
66 7XL 0.416667 0.891892
67 UAG API 0.412903 0.894737
68 U2P 0.412371 0.9
69 C5G 0.408696 0.891892
70 U4S 0.40404 0.736842
71 CDP 0.403846 0.864865
72 CH 0.4 0.837838
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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