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: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 DEL 1 1
2 BMA GAL 0.574074 0.970588
3 CBI 0.574074 0.970588
4 BGC BMA 0.574074 0.970588
5 GLA GLA 0.574074 0.970588
6 GLC GAL 0.574074 0.970588
7 BMA BMA 0.574074 0.970588
8 GLA GAL 0.574074 0.970588
9 B2G 0.574074 0.970588
10 GLC BGC 0.574074 0.970588
11 MAB 0.574074 0.970588
12 GAL GLC 0.574074 0.970588
13 CBK 0.574074 0.970588
14 MAL MAL 0.574074 0.942857
15 GAL BGC 0.574074 0.970588
16 BGC GAL 0.574074 0.970588
17 BGC GLC 0.574074 0.970588
18 MAL 0.574074 0.970588
19 LBT 0.574074 0.970588
20 LAT 0.574074 0.970588
21 N9S 0.574074 0.970588
22 CTT 0.534483 0.970588
23 MLR 0.534483 0.970588
24 BGC BGC BGC BGC BGC BGC 0.534483 0.970588
25 GLC GAL GAL 0.534483 0.970588
26 BGC GLC GLC 0.534483 0.970588
27 CTR 0.534483 0.970588
28 CE8 0.534483 0.970588
29 MAN MAN BMA BMA BMA BMA 0.534483 0.970588
30 MAN BMA BMA BMA BMA 0.534483 0.970588
31 CE6 0.534483 0.970588
32 DXI 0.534483 0.970588
33 BGC BGC BGC GLC 0.534483 0.970588
34 BMA BMA BMA 0.534483 0.970588
35 GLC GLC GLC GLC GLC 0.534483 0.970588
36 BGC GLC GLC GLC 0.534483 0.970588
37 GLC BGC BGC BGC BGC BGC 0.534483 0.970588
38 GLA GAL GLC 0.534483 0.970588
39 CE5 0.534483 0.970588
40 BGC GLC GLC GLC GLC 0.534483 0.970588
41 MAN BMA BMA 0.534483 0.970588
42 GLC GLC BGC GLC GLC GLC GLC 0.534483 0.970588
43 CT3 0.534483 0.970588
44 BMA BMA BMA BMA BMA 0.534483 0.970588
45 GLC GLC GLC GLC GLC GLC GLC GLC 0.534483 0.970588
46 GAL GAL GAL 0.534483 0.970588
47 BMA BMA BMA BMA BMA BMA 0.534483 0.970588
48 BGC GLC GLC GLC GLC GLC GLC 0.534483 0.970588
49 GLC BGC BGC BGC BGC 0.534483 0.970588
50 BMA MAN BMA 0.534483 0.970588
51 GLC GLC BGC 0.534483 0.970588
52 MTT 0.534483 0.970588
53 CEX 0.534483 0.970588
54 B4G 0.534483 0.970588
55 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.534483 0.970588
56 GLC BGC BGC 0.534483 0.970588
57 MT7 0.534483 0.970588
58 GLC BGC GLC 0.534483 0.970588
59 CEY 0.534483 0.970588
60 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.534483 0.970588
61 GLC GLC GLC GLC GLC GLC GLC 0.534483 0.970588
62 5GO 0.507937 0.647059
63 SGA BGC 0.5 0.6875
64 MAN BMA BMA BMA BMA BMA 0.5 0.942857
65 BMA BMA BMA BMA BMA BMA MAN 0.5 0.942857
66 GLA GAL GAL 0.492063 0.970588
67 GLA GAL BGC 0.492063 0.970588
68 BGC BGC BGC BGC BGC BGC BGC BGC 0.462687 0.970588
69 BGC BGC BGC BGC 0.462687 0.970588
70 GLC GLC GLC BGC 0.457143 0.970588
71 BMA BMA GLA BMA BMA 0.450704 0.970588
72 BGC BGC XYS BGC 0.434211 0.971429
73 DAF GLC 0.428571 0.767442
74 LAT FUC 0.428571 0.942857
75 DAF BGC 0.428571 0.767442
76 FUC GAL GLC 0.428571 0.942857
77 BGC GAL FUC 0.428571 0.942857
78 GLC GAL FUC 0.428571 0.942857
79 FUC LAT 0.428571 0.942857
80 GLC GLC FRU 0.426667 0.846154
81 GLC GLC BGC XYS BGC XYS 0.423077 0.971429
82 NGA GAL BGC 0.418919 0.717391
83 BGC BGC XYS BGC XYS BGC XYS 0.417722 0.971429
84 BGC BGC BGC XYS BGC XYS XYS 0.417722 0.971429
85 GLC BGC BGC XYS BGC XYS XYS 0.417722 0.971429
86 U63 0.412698 0.868421
87 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.4125 0.971429
88 BGC BGC BGC XYS GAL 0.4125 0.971429
89 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.4125 0.971429
90 BGC BGC BGC XYS BGC BGC 0.4125 0.971429
91 BGC BGC GLC 0.409091 0.970588
92 GLC ACI G6D BGC 0.404762 0.767442
93 GLC G6D ACI GLC 0.404762 0.767442
94 GLC ACI GLD GLC 0.404762 0.767442
95 GLC G6D ADH GLC 0.404762 0.767442
96 ACI GLD GLC GAL 0.402439 0.767442
97 GAC 0.402439 0.790698
98 TXT 0.402439 0.790698
99 DAF BGC GLC 0.402439 0.767442
100 DAF GLC GLC 0.402439 0.767442
101 G4D 0.4 0.852941
Ligand no: 2; Ligand: UPF; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 UPF 1 1
2 U2F 1 1
3 UPG 0.797619 0.943662
4 UFM 0.797619 0.943662
5 GUD 0.797619 0.943662
6 GDU 0.797619 0.943662
7 UFG 0.790698 1
8 UD2 0.697917 0.930556
9 UD1 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 UGA 0.659574 0.929577
16 UGB 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 UNP 0.625 0.864865
22 URM 0.623656 0.90411
23 660 0.623656 0.90411
24 EPZ 0.616822 0.917808
25 MJZ 0.61165 0.891892
26 EEB 0.611111 0.905405
27 EPU 0.611111 0.905405
28 UD4 0.605769 0.891892
29 UD7 0.601942 0.90411
30 HP7 0.601942 0.916667
31 UPP 0.595745 0.890411
32 UDH 0.595745 0.822785
33 44P 0.595238 0.853333
34 IUG 0.59434 0.795181
35 UDP GAL 0.587629 0.916667
36 UDZ 0.583333 0.835443
37 UMA 0.568965 0.917808
38 2KH 0.566667 0.864865
39 UDM 0.563107 0.891892
40 12V 0.560748 0.88
41 HWU 0.560748 0.88
42 UDP UDP 0.556818 0.861111
43 Y6W 0.55102 0.868421
44 C5G 0.55 0.893333
45 U21 0.540984 0.817073
46 U22 0.540984 0.797619
47 U20 0.540984 0.817073
48 U 0.531646 0.816901
49 URI 0.531646 0.816901
50 UP5 0.513274 0.8125
51 2GW 0.509259 0.905405
52 UAG 0.5 0.87013
53 2QR 0.496063 0.807229
54 UA3 0.494253 0.861111
55 U3P 0.494253 0.861111
56 CJB 0.493976 0.802817
57 4TC 0.491379 0.792683
58 CSV 0.490741 0.833333
59 CSQ 0.490741 0.833333
60 U U 0.485437 0.876712
61 1GW 0.478261 0.87013
62 DKX 0.476744 0.830986
63 UD0 0.474074 0.804878
64 UMF 0.47191 0.888889
65 4RA 0.470149 0.814815
66 PUP 0.466667 0.84
67 U2P 0.460674 0.875
68 UML 0.458333 0.817073
69 A U 0.45 0.790123
70 CXY 0.444444 0.868421
71 CTP 0.434343 0.842105
72 CDP 0.43299 0.842105
73 CH 0.430108 0.815789
74 DUT 0.42 0.815789
75 U4S 0.419355 0.696203
76 5FU 0.419355 0.917808
77 7XL 0.417476 0.844156
78 DAU 0.410714 0.846154
79 U3S 0.410526 0.717949
80 U2S 0.410526 0.730769
81 5GW 0.409524 0.866667
82 DUD 0.408163 0.815789
83 UPA 0.406504 0.825
84 C2G 0.40566 0.855263
85 U1S 0.403846 0.7375
86 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: 13
This union binding pocket(no: 1) in the query (biounit: 1ga8.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BQS K2Q 0.04373 0.40023 1.13636
2 2P6W FLC 0.000007486 0.4114 3.28639
3 2VL8 UDP 0.0002037 0.40257 8.36013
4 2VL8 CTS 0.0001872 0.40099 8.36013
5 2BVL GLC 0.00008438 0.42525 8.68167
6 2BVL UDP 0.00008438 0.42525 8.68167
7 3IOI 1GW 0.00009521 0.45503 12.7517
8 3U2U UDP 0.0000001861 0.55465 13.308
9 1LL2 UPG 0.00000005012 0.63704 15.7556
10 3V91 UPG 0.0000004224 0.49483 16.4948
11 5UQK U2F 0.0002248 0.4125 21.865
12 1O7Q UDP 0.000004643 0.50328 25.6055
13 1O7Q GAL NAG 0.000002898 0.49492 25.6055
Pocket No.: 2; Query (leader) PDB : 1GA8; Ligand: UPF; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 1ga8.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BQS K2Q 0.03138 0.40058 1.13636
2 3S7O LBV 0.003584 0.41109 2.57235
3 2P6W FLC 0.000004338 0.45332 3.28639
4 5TZJ UD1 0.001688 0.42152 3.53698
5 2YGM GLA NAG GAL FUC 0.03157 0.40045 4.18006
6 4M4K XYP XYP 0.0005772 0.4186 5.57491
7 4M4K GDU 0.0005772 0.4186 5.57491
8 1YRO GDU 0.003453 0.41782 5.69106
9 2VL8 UDP 0.0001211 0.43995 8.36013
10 2VL8 CTS 0.00009763 0.4368 8.36013
11 2BVL UDP 0.00006308 0.46394 8.68167
12 2BVL GLC 0.00006308 0.46394 8.68167
13 3IOI 1GW 0.00006462 0.4833 12.7517
14 3U2U UDP 0.0000001608 0.58918 13.308
15 1LL2 UPG 0.000000102 0.6099 15.7556
16 3V91 UPG 0.0000007606 0.53058 16.4948
17 5UQK U2F 0.000143 0.45049 21.865
18 1O7Q UDP 0.000003313 0.53576 25.6055
19 1O7Q GAL NAG 0.000003339 0.52797 25.6055
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