Receptor
PDB id Resolution Class Description Source Keywords
1GA8 2 Å EC: 2.4.1.44 CRYSTAL STRUCTURE OF GALACOSYLTRANSFERASE LGTC IN COMPLEX WI AND ACCEPTOR SUGAR ANALOGS. NEISSERIA MENINGITIDIS ALPHA-BETA PROTEIN TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE RETAINING GALACTOSYLTRANSF LGTC FROM NEISSERIA MENINGITIDIS IN COMPLEX WITH DO 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
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...
BGC Z9D B:1;
 Valid;
 none;
 Ki = 16 mM
326.298 n/a O(C1C...
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 WI AND ACCEPTOR SUGAR ANALOGS. NEISSERIA MENINGITIDIS ALPHA-BETA PROTEIN TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE RETAINING GALACTOSYLTRANSF LGTC FROM NEISSERIA MENINGITIDIS IN COMPLEX WITH DO 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 = 2 uM UPF C15 H23 F N2 O16 P2 C1=CN(C(=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 = 2 uM UPF C15 H23 F N2 O16 P2 C1=CN(C(=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 = 2 uM UPF C15 H23 F N2 O16 P2 C1=CN(C(=O....
2 1G9R Ki = 2 uM UPF C15 H23 F N2 O16 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UPF; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 U2F 1 1
2 UPF 1 1
3 GDU 0.797619 0.943662
4 UFM 0.797619 0.943662
5 UPG 0.797619 0.943662
6 UFG 0.790698 1
7 UGF 0.725275 0.985915
8 UD1 0.697917 0.930556
9 UD2 0.697917 0.930556
10 UDP 0.691358 0.888889
11 AWU 0.688889 0.916667
12 UTP 0.686747 0.888889
13 U5F 0.678571 0.888889
14 USQ 0.677419 0.804878
15 UAD 0.673913 0.916667
16 UDX 0.673913 0.916667
17 UGB 0.659574 0.929577
18 UGA 0.659574 0.929577
19 G3N 0.652632 0.891892
20 UPU 0.647727 0.915493
21 3UC 0.645833 1
22 U5P 0.6375 0.875
23 U 0.6375 0.875
24 UNP 0.625 0.864865
25 URM 0.623656 0.90411
26 660 0.623656 0.90411
27 EPZ 0.616822 0.917808
28 MJZ 0.61165 0.891892
29 EPU 0.611111 0.905405
30 EEB 0.611111 0.905405
31 F5P 0.605769 0.891892
32 UD4 0.605769 0.891892
33 HP7 0.601942 0.916667
34 UD7 0.601942 0.90411
35 UDH 0.595745 0.822785
36 UPP 0.595745 0.890411
37 44P 0.595238 0.853333
38 IUG 0.59434 0.795181
39 F5G 0.590476 0.90411
40 UDP GAL 0.587629 0.916667
41 UDZ 0.583333 0.835443
42 UMA 0.568965 0.917808
43 2KH 0.566667 0.864865
44 UDM 0.563107 0.891892
45 HWU 0.560748 0.88
46 12V 0.560748 0.88
47 UDP UDP 0.556818 0.861111
48 Y6W 0.55102 0.868421
49 C5G 0.55 0.893333
50 U21 0.540984 0.817073
51 U22 0.540984 0.797619
52 U20 0.540984 0.817073
53 URI 0.531646 0.816901
54 UP5 0.513274 0.8125
55 2GW 0.509259 0.905405
56 UAG 0.5 0.87013
57 2QR 0.496063 0.807229
58 UA3 0.494253 0.861111
59 U3P 0.494253 0.861111
60 CJB 0.493976 0.802817
61 4TC 0.491379 0.792683
62 CSQ 0.490741 0.833333
63 CSV 0.490741 0.833333
64 1GW 0.478261 0.87013
65 DKX 0.476744 0.830986
66 UD0 0.474074 0.804878
67 UMF 0.47191 0.888889
68 4RA 0.470149 0.814815
69 PUP 0.466667 0.84
70 U2P 0.460674 0.875
71 UML 0.458333 0.817073
72 CXY 0.444444 0.868421
73 HF4 0.434343 0.842105
74 CTP 0.434343 0.842105
75 CDP 0.43299 0.842105
76 BUP 0.43 0.905405
77 FZK 0.427184 0.744186
78 DUT 0.42 0.815789
79 5FU 0.419355 0.917808
80 U4S 0.419355 0.696203
81 7XL 0.417476 0.844156
82 0RC 0.417476 0.822785
83 LSU 0.411215 0.688889
84 DAU 0.410714 0.846154
85 U3S 0.410526 0.717949
86 U2S 0.410526 0.730769
87 5GW 0.409524 0.866667
88 DUD 0.408163 0.815789
89 UPA 0.406504 0.825
90 C2G 0.40566 0.855263
91 U1S 0.403846 0.7375
Ligand no: 2; Ligand: BGC Z9D; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC Z9D 1 1
2 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.882353 1
3 GLC GLC GLC GLC BGC GLC GLC 0.534483 0.970588
4 MAN BMA BMA BMA BMA BMA BMA 0.534483 0.970588
5 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.534483 0.970588
6 BGC GAL GLA 0.492063 0.970588
7 BGC GLC GLC 0.484848 0.970588
8 BGC SGA 0.476923 0.647059
9 GLC GLC AC1 0.476923 0.727273
10 BGC BGC BGC BGC BGC BGC BGC BGC 0.462687 0.970588
11 BMA BMA BMA BMA 0.462687 0.914286
12 GLC GLC GLC GLC GLC 0.457143 0.970588
13 BGC GLC GLC GLC 0.457143 0.970588
14 BGC DAF 0.453333 0.755556
15 BMA BMA BMA BMA GLA 0.450704 0.970588
16 BGC BGC BGC XYS 0.434211 0.971429
17 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.430556 0.970588
18 BGC GAL FUC 0.428571 0.942857
19 GLC GAL BGC FUC 0.428571 0.942857
20 GLC GLC FRU 0.426667 0.846154
21 GAL GLC GLD ACI 0.425 0.755556
22 BGC BGC BGC XYS BGC XYS 0.423077 0.971429
23 BGC GAL NGA 0.418919 0.717391
24 G2F SHG BGC BGC 0.41791 0.868421
25 BGC BGC BGC XYS BGC XYS XYS 0.417722 0.971429
26 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.4125 0.971429
27 BGC BGC BGC BGC BGC XYS 0.4125 0.971429
28 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.4125 0.971429
29 GLC BGC G6D ACI 0.404762 0.755556
30 TXT 0.402439 0.790698
31 BGC GLC AGL GLC GLC GLC 0.402439 0.702128
32 G4D 0.4 0.852941
Similar Ligands (3D)
Ligand no: 1; Ligand: UPF; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BGC Z9D; Similar ligands found: 57
No: Ligand Similarity coefficient
1 BGC BGC 0.9760
2 BGC GAL 0.9732
3 GLC GLC 0.9701
4 SHG BGC 0.9689
5 GLC GAL 0.9601
6 GCS GCS 0.9580
7 BMA BGC 0.9576
8 ABL 0.9571
9 GLC BGC 0.9568
10 SGC BGC 0.9437
11 BMA GAL 0.9433
12 IFM BGC 0.9423
13 NOY BGC 0.9349
14 MGL GAL 0.9334
15 MGL SGC 0.9278
16 BGC OXZ 0.9245
17 9MR 0.9209
18 PA1 GCS 0.9152
19 IFM BMA 0.9132
20 BMA BMA 0.9105
21 IDC 0.9081
22 MAN BMA 0.9066
23 BNY 0.9008
24 ZT2 0.8997
25 6EN 0.8971
26 FRU GAL 0.8952
27 NAG GCD 0.8917
28 NAG GAL 0.8916
29 MHD GAL 0.8906
30 BEM BEM 0.8896
31 MYG 0.8885
32 GAL NOK 0.8884
33 MAV BEM 0.8853
34 GAL NGT 0.8852
35 NAG GC4 0.8844
36 ISX 0.8806
37 NGT GAL 0.8795
38 NDG GAL 0.8793
39 BEM LGU 0.8789
40 XYP XYP 0.8783
41 NDG GAD 0.8781
42 A2G GAL 0.8770
43 581 0.8769
44 NOK GAL 0.8749
45 MVL BMA 0.8745
46 FHI 0.8736
47 NGA GCD 0.8726
48 BGC GLC 0.8723
49 A4G 0.8709
50 BMA MVL 0.8694
51 GAL GC2 0.8684
52 CJZ 0.8644
53 FLF 0.8622
54 U19 0.8618
55 RR7 GLC 0.8562
56 PCQ 0.8531
57 Z16 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GA8; Ligand: BGC Z9D; 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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