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Receptor
PDB id Resolution Class Description Source Keywords
1g9r 2 Å EC: 2.4.1.44 CRYSTAL STRUCTURE OF GALACTOSYLTRANSFERASE LGTC IN COMPLEX WITH MN AND UDP-2F-GALACTOSE NEISSERIA MENINGITIDIS ALPHA-BETA STRUCTURE 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
ACY A:700;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
MN A:400;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
UPF A:401;
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: 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: 112
This union binding pocket(no: 1) in the query (biounit: 1ga8.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 4BQS K2Q 1.13636
3 5CAD PCA 1.28617
4 5DGR GCS 1.60772
5 1CX4 CMP 1.63934
6 2IMP LAC 1.92926
7 1DE6 RNS 1.92926
8 2ZUV NDG 1.92926
9 3OBT SLB 1.92926
10 3I54 CMP 2.00803
11 3RL3 5GP 2.02703
12 1OMZ UD2 2.04778
13 3HQ9 OXL 2.2508
14 2WZG UPG 2.2508
15 3TTN SPD 2.2508
16 1OJJ GLC GAL 2.2508
17 2VPN 4CS 2.2508
18 1OJK GLC BGC 2.2508
19 5HVJ ANP 2.2508
20 4ZUL UN1 2.2508
21 4A59 AMP 2.2508
22 1GPJ CIT 2.2508
23 2QGI UDP 2.41935
24 5ZXD ATP 2.57235
25 5NDF UDP 2.62697
26 6H1U ASP 2.78746
27 1VR0 3SL 2.83401
28 4MBY BGC SIA GAL 2.8777
29 5LXB 7A9 2.89256
30 1VJ7 GDP 2.89389
31 5OUH L0B 2.89389
32 5CX6 CDP 2.89389
33 1GJW GLC 2.89389
34 4M1U A2G MBG 3.0303
35 3E81 SLB 3.04878
36 3JU6 ARG 3.21543
37 3S5W ONH 3.21543
38 2P6W FLC 3.28639
39 3T4L ZEA 3.33333
40 5M77 7K2 7K3 3.53698
41 5TZJ UD1 3.53698
42 2DC1 CIT 3.81356
43 6EYT NDG 3.85852
44 6EYT UDP 3.85852
45 3WWX DIA 3.85852
46 5TDF ADE 3.85852
47 2JBM SRT 4.01338
48 5H62 UDP 4.18006
49 3TTM PUT 4.18006
50 2CH5 NAG 4.18006
51 2BS3 CIT 4.18006
52 1DZT ATY 4.37158
53 1DZT TPE 4.37158
54 2EA1 GPG 4.4898
55 4MIX UD1 4.50161
56 4NZ6 DLY 4.50161
57 4IRP UDP 4.78088
58 2IBN I1N 4.8
59 1A99 PUT 4.82315
60 4N14 WR7 4.82315
61 1ZNY GDP 4.83092
62 6BSW UDP 5.14469
63 6BSW CE6 5.14469
64 5WBF LAC 5.18518
65 4NTO 1PW 5.31401
66 2FDW D3G 5.46624
67 6FYJ MYR 5.46624
68 4TQK NAG 5.46624
69 6A56 LAT 5.4878
70 4M4K GDU 5.57491
71 4M4K XYP XYP 5.57491
72 6B9T 2HE 5.78778
73 5DVI BGC 5.78778
74 5K8P 6R8 5.78778
75 4RYV ZEA 5.80645
76 4M8D 23J 6.08365
77 4D1J DGJ 6.10932
78 3I8P 840 6.10932
79 1II7 DA 6.43087
80 2WZF BGC 6.75241
81 2WZF UDP 6.75241
82 2J0B UDP 6.78571
83 2BE5 TGT 7.07071
84 2Q8M AMP 7.07396
85 2IOY RIP 8.12721
86 2VL8 CTS 8.36013
87 2VL8 UDP 8.36013
88 1OFL ASG GCD 8.36013
89 3CU0 UDP 8.54093
90 2BVL UDP 8.68167
91 2BVL GLC 8.68167
92 3P2H MTA 8.95522
93 2V2G BEZ 9.01288
94 1V84 UDP 9.09091
95 5WHU SIA GAL GLC 9.39597
96 4UP4 GAL NAG 9.6463
97 5GZZ GSH 10.5505
98 2OVW CBI 11.254
99 4RL4 PPV 11.3208
100 5I8F ML1 11.5152
101 6FXR UDP 11.5756
102 1XF1 CIT 11.5756
103 3IOI 1GW 12.7517
104 3U2U UDP 13.308
105 5XNC N4P 13.5048
106 1LL2 UPG 15.7556
107 6B9R 2HE 15.7778
108 1JI0 ATP 16.25
109 3V91 UPG 16.4948
110 5UQK U2F 21.865
111 1O7Q GAL NAG 25.6055
112 1O7Q UDP 25.6055
Pocket No.: 2; Query (leader) PDB : 1GA8; Ligand: UPF; Similar sites found with APoc: 114
This union binding pocket(no: 2) in the query (biounit: 1ga8.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 1UO4 PIH None
3 4BQS K2Q 1.13636
4 5DGR GCS 1.60772
5 1CX4 CMP 1.63934
6 1H5R G1P 1.70648
7 2ZUV NDG 1.92926
8 3OBT SLB 1.92926
9 1OMZ UD2 2.04778
10 1DRJ RIP 2.21402
11 2WZG UPG 2.2508
12 3TTN SPD 2.2508
13 1OJJ GLC GAL 2.2508
14 2VPN 4CS 2.2508
15 1OJK GLC BGC 2.2508
16 3HQ9 OXL 2.2508
17 4ZUL UN1 2.2508
18 4A59 AMP 2.2508
19 5EO8 TFU 2.2508
20 2ITM XUL 2.2508
21 1GPJ CIT 2.2508
22 9ABP GAL 2.28758
23 9ABP GLA 2.28758
24 2QGI UDP 2.41935
25 5ZXD ATP 2.57235
26 1USI PHE 2.57235
27 5LE1 6UW 2.63158
28 6H1U ASP 2.78746
29 1VR0 3SL 2.83401
30 5TG5 JW8 2.85714
31 4MBY BGC SIA GAL 2.8777
32 5CX6 CDP 2.89389
33 1GJW GLC 2.89389
34 6EW3 S3C 3.01724
35 4M1U A2G MBG 3.0303
36 3JU6 ARG 3.21543
37 5WP4 PC 3.21543
38 3S5W ONH 3.21543
39 2P6W FLC 3.28639
40 3T4L ZEA 3.33333
41 5M77 7K2 7K3 3.53698
42 1TZJ A3B 3.53698
43 5TZJ UD1 3.53698
44 5OD2 GLC 3.53698
45 5V8E CIT 3.55987
46 2DC1 CIT 3.81356
47 6EYT NDG 3.85852
48 6EYT UDP 3.85852
49 3WWX DIA 3.85852
50 5TDF ADE 3.85852
51 4BJH DOR 3.85852
52 3GXA MET 4
53 2JBM SRT 4.01338
54 4G7A AZM 4.03226
55 5H62 UDP 4.18006
56 3TTM PUT 4.18006
57 2BS3 CIT 4.18006
58 2YGM GLA NAG GAL FUC 4.18006
59 2EA1 GPG 4.4898
60 4MIX UD1 4.50161
61 4NZ6 DLY 4.50161
62 4IRP UDP 4.78088
63 2IBN I1N 4.8
64 1A99 PUT 4.82315
65 4N14 WR7 4.82315
66 1ZNY GDP 4.83092
67 2ZL4 ALA ALA ALA ALA 5.10204
68 6BSW UDP 5.14469
69 6BSW CE6 5.14469
70 4NTO 1PW 5.31401
71 4M4K XYP XYP 5.57491
72 4M4K GDU 5.57491
73 1YRO GDU 5.69106
74 5K8P 6R8 5.78778
75 6B9T 2HE 5.78778
76 4RYV ZEA 5.80645
77 4M8D 23J 6.08365
78 3I8P 840 6.10932
79 4D1J DGJ 6.10932
80 3AI3 SOL 6.46388
81 2WZF BGC 6.75241
82 2WZF UDP 6.75241
83 2J0B UDP 6.78571
84 2BE5 TGT 7.07071
85 2Q8M AMP 7.07396
86 2WCU FUC 7.38255
87 5N0F 7K2 7.3955
88 2WR9 MAN MAN 7.8125
89 4D52 GIV 8.03859
90 2IOY RIP 8.12721
91 2VL8 CTS 8.36013
92 2VL8 UDP 8.36013
93 3CU0 UDP 8.54093
94 2BVL GLC 8.68167
95 2BVL UDP 8.68167
96 2V2G BEZ 9.01288
97 1V84 UDP 9.09091
98 4UP4 GAL NAG 9.6463
99 5UC4 83S 10
100 5GZZ GSH 10.5505
101 2OVW CBI 11.254
102 4RL4 PPV 11.3208
103 1Q7L GLY 11.3636
104 6FXR UDP 11.5756
105 3IOI 1GW 12.7517
106 3U2U UDP 13.308
107 5XNC N4P 13.5048
108 1LL2 UPG 15.7556
109 6B9R 2HE 15.7778
110 1JI0 ATP 16.25
111 3V91 UPG 16.4948
112 5UQK U2F 21.865
113 1O7Q GAL NAG 25.6055
114 1O7Q UDP 25.6055
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