Receptor
PDB id Resolution Class Description Source Keywords
1GA8 2 Å EC: 2.4.1.44 CRYSTAL STRUCTURE OF GALACOSYLTRANSFERASE LGTC IN COMPLEX WITH DONOR AND ACCEPTOR SUGAR ANALOGS. NEISSERIA MENINGITIDIS ALPHA-BETA PROTEIN TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE RETAINING GALACTOSYLTRANSFERASE LGTC FROM NEISSERIA MENINGITIDIS IN COMPLEX WITH DONOR AND ACCEPTOR SUGAR ANALOGS. NAT.STRUCT.BIOL. V. 8 166 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DEL A:500;
Valid;
none;
Ki = 16 mM
326.297 C12 H22 O10 C1[C@...
MN A:400;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
UPF A:501;
Valid;
none;
Ki = 2 uM
568.293 C15 H23 F N2 O16 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GA8 2 Å EC: 2.4.1.44 CRYSTAL STRUCTURE OF GALACOSYLTRANSFERASE LGTC IN COMPLEX WITH DONOR AND ACCEPTOR SUGAR ANALOGS. NEISSERIA MENINGITIDIS ALPHA-BETA PROTEIN TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE RETAINING GALACTOSYLTRANSFERASE LGTC FROM NEISSERIA MENINGITIDIS IN COMPLEX WITH DONOR AND ACCEPTOR SUGAR ANALOGS. NAT.STRUCT.BIOL. V. 8 166 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GA8 Ki = 16 mM DEL C12 H22 O10 C1[C@H](O[....
2 1G9R Ki = 2 uM UPF C15 H23 F N2 O16 P2 C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GA8 Ki = 16 mM DEL C12 H22 O10 C1[C@H](O[....
2 1G9R Ki = 2 uM UPF C15 H23 F N2 O16 P2 C1=CN(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GA8 Ki = 16 mM DEL C12 H22 O10 C1[C@H](O[....
2 1G9R Ki = 2 uM UPF C15 H23 F N2 O16 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DEL; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 DEL 1 1
2 BGC GAL 0.574074 0.970588
3 CBK 0.574074 0.970588
4 LAT 0.574074 0.970588
5 CBI 0.574074 0.970588
6 GLC GAL 0.574074 0.970588
7 BMA GAL 0.574074 0.970588
8 B2G 0.574074 0.970588
9 LBT 0.574074 0.970588
10 MAB 0.574074 0.970588
11 BGC BMA 0.574074 0.970588
12 GLA GLA 0.574074 0.970588
13 GAL BGC 0.574074 0.970588
14 N9S 0.574074 0.970588
15 MAL 0.574074 0.970588
16 GLA GAL 0.574074 0.970588
17 BGC BGC BGC BGC BGC 0.534483 0.970588
18 MLR 0.534483 0.970588
19 BGC BGC BGC 0.534483 0.970588
20 GLC GLC BGC 0.534483 0.970588
21 CTT 0.534483 0.970588
22 BMA BMA BMA BMA BMA BMA 0.534483 0.970588
23 BGC GLC GLC 0.534483 0.970588
24 BGC BGC GLC 0.534483 0.970588
25 MAN MAN BMA BMA BMA BMA 0.534483 0.970588
26 GLC BGC BGC BGC BGC 0.534483 0.970588
27 MT7 0.534483 0.970588
28 BGC BGC BGC BGC BGC BGC 0.534483 0.970588
29 BGC GLC GLC GLC 0.534483 0.970588
30 GLA GAL BGC 0.534483 0.970588
31 CT3 0.534483 0.970588
32 GLA GAL GLC 0.534483 0.970588
33 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.534483 0.970588
34 CE6 0.534483 0.970588
35 CEY 0.534483 0.970588
36 BMA MAN BMA 0.534483 0.970588
37 B4G 0.534483 0.970588
38 MAN BMA BMA BMA BMA BMA 0.534483 0.970588
39 GLC BGC BGC 0.534483 0.970588
40 MAN BMA BMA 0.534483 0.970588
41 GLC BGC BGC BGC 0.534483 0.970588
42 BGC GLC GLC GLC GLC GLC GLC 0.534483 0.970588
43 BGC BGC BGC BGC 0.534483 0.970588
44 CE5 0.534483 0.970588
45 GLC BGC GLC 0.534483 0.970588
46 DXI 0.534483 0.970588
47 GLC BGC BGC BGC BGC BGC 0.534483 0.970588
48 GLC GLC GLC GLC GLC 0.534483 0.970588
49 CEX 0.534483 0.970588
50 GLC GAL GAL 0.534483 0.970588
51 GAL GAL GAL 0.534483 0.970588
52 CE8 0.534483 0.970588
53 BGC GLC GLC GLC GLC 0.534483 0.970588
54 MTT 0.534483 0.970588
55 BGC BGC BGC GLC 0.534483 0.970588
56 MAN BMA BMA BMA BMA 0.534483 0.970588
57 CTR 0.534483 0.970588
58 BMA BMA BMA 0.534483 0.970588
59 BMA BMA BMA BMA BMA 0.534483 0.970588
60 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.534483 0.970588
61 5GO 0.507937 0.647059
62 GLA GAL GAL 0.492063 0.970588
63 SGA BGC 0.476923 0.647059
64 XYT 0.476923 0.75
65 BGC BGC BGC BGC BGC BGC BGC BGC 0.462687 0.970588
66 BMA BMA BMA BMA 0.462687 0.914286
67 GLC GLC GLC BGC 0.457143 0.970588
68 DAF BGC 0.453333 0.755556
69 DAF GLC 0.453333 0.755556
70 BMA BMA GLA BMA BMA 0.450704 0.970588
71 BGC BGC XYS BGC 0.434211 0.971429
72 FUC GAL GLC 0.428571 0.942857
73 LAT FUC 0.428571 0.942857
74 BGC GAL FUC 0.428571 0.942857
75 8B7 0.428571 0.942857
76 GLC GAL FUC 0.428571 0.942857
77 DAF GLC GLC 0.425 0.755556
78 DAF BGC GLC 0.425 0.755556
79 ACI GLD GLC GAL 0.425 0.755556
80 NGA GAL BGC 0.418919 0.717391
81 GLC BGC BGC XYS BGC XYS XYS 0.417722 0.971429
82 BGC BGC XYS BGC XYS BGC XYS 0.417722 0.971429
83 BGC BGC BGC XYS BGC XYS XYS 0.417722 0.971429
84 U63 0.412698 0.868421
85 BGC BGC BGC XYS BGC BGC 0.4125 0.971429
86 BGC BGC BGC XYS GAL 0.4125 0.971429
87 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.4125 0.971429
88 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.4125 0.971429
89 GLC ACI G6D BGC 0.404762 0.755556
90 GLC ACI GLD GLC 0.404762 0.755556
91 GLC G6D ACI GLC 0.404762 0.755556
92 GLC G6D ADH GLC 0.404762 0.755556
93 GAC 0.402439 0.790698
94 TXT 0.402439 0.790698
95 G4D 0.4 0.852941
Ligand no: 2; Ligand: UPF; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 U2F 1 1
2 UPF 1 1
3 UPG 0.797619 0.943662
4 GUD 0.797619 0.943662
5 UFM 0.797619 0.943662
6 GDU 0.797619 0.943662
7 UFG 0.790698 1
8 UD1 0.697917 0.930556
9 UD2 0.697917 0.930556
10 UDP 0.691358 0.888889
11 UTP 0.686747 0.888889
12 USQ 0.677419 0.804878
13 UAD 0.673913 0.916667
14 UDX 0.673913 0.916667
15 UGB 0.659574 0.929577
16 UGA 0.659574 0.929577
17 G3N 0.652632 0.891892
18 UPU 0.647727 0.915493
19 3UC 0.645833 1
20 U5P 0.6375 0.875
21 U 0.6375 0.875
22 UNP 0.625 0.864865
23 660 0.623656 0.90411
24 URM 0.623656 0.90411
25 EPZ 0.616822 0.917808
26 MJZ 0.61165 0.891892
27 EEB 0.611111 0.905405
28 EPU 0.611111 0.905405
29 F5P 0.605769 0.891892
30 UD4 0.605769 0.891892
31 HP7 0.601942 0.916667
32 UD7 0.601942 0.90411
33 UDH 0.595745 0.822785
34 UPP 0.595745 0.890411
35 44P 0.595238 0.853333
36 IUG 0.59434 0.795181
37 F5G 0.590476 0.90411
38 UDZ 0.583333 0.835443
39 UMA 0.568965 0.917808
40 2KH 0.566667 0.864865
41 UDM 0.563107 0.891892
42 12V 0.560748 0.88
43 HWU 0.560748 0.88
44 UDP UDP 0.556818 0.861111
45 Y6W 0.55102 0.868421
46 C5G 0.55 0.893333
47 U21 0.540984 0.817073
48 U20 0.540984 0.817073
49 U22 0.540984 0.797619
50 URI 0.531646 0.816901
51 UP5 0.513274 0.8125
52 2GW 0.509259 0.905405
53 UAG 0.5 0.87013
54 2QR 0.496063 0.807229
55 U3P 0.494253 0.861111
56 UA3 0.494253 0.861111
57 CJB 0.493976 0.802817
58 4TC 0.491379 0.792683
59 CSV 0.490741 0.833333
60 CSQ 0.490741 0.833333
61 U U 0.485437 0.876712
62 1GW 0.478261 0.87013
63 DKX 0.476744 0.830986
64 UD0 0.474074 0.804878
65 UMF 0.47191 0.888889
66 4RA 0.470149 0.814815
67 PUP 0.466667 0.84
68 U2P 0.460674 0.875
69 UML 0.458333 0.817073
70 A U 0.45 0.790123
71 CXY 0.444444 0.868421
72 HF4 0.434343 0.842105
73 CTP 0.434343 0.842105
74 CDP 0.43299 0.842105
75 G U 0.430894 0.752941
76 DUT 0.42 0.815789
77 5FU 0.419355 0.917808
78 U4S 0.419355 0.696203
79 7XL 0.417476 0.844156
80 DAU 0.410714 0.846154
81 U2S 0.410526 0.730769
82 U3S 0.410526 0.717949
83 5GW 0.409524 0.866667
84 DUD 0.408163 0.815789
85 UPA 0.406504 0.825
86 C2G 0.40566 0.855263
87 U1S 0.403846 0.7375
88 U U U U 0.401869 0.863014
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GA8; Ligand: DEL; 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: 1ga8.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GA8; Ligand: UPF; 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: 1ga8.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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