Receptor
PDB id Resolution Class Description Source Keywords
4P25 1.5 Å NON-ENZYME: OTHER STRUCTURE OF THE P DOMAIN FROM A GI.7 NOROVIRUS VARIANT IN C WITH LEY HBGA. NOROVIRUS HU/GI.7/TCH-060/USA/2003 P DOMAIN CAPSID PROTEIN NOROVIRUS HBGA LEY LEWIS HBGA PROTEIN
Ref.: STRUCTURAL ANALYSIS OF DETERMINANTS OF HISTO-BLOOD ANTIGEN BINDING SPECIFICITY IN GENOGROUP I NOROVIRU J.VIROL. V. 88 6168 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FUC GAL NAG FUC A:601;
B:601;
D:601;
C:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
675.634 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P25 1.5 Å NON-ENZYME: OTHER STRUCTURE OF THE P DOMAIN FROM A GI.7 NOROVIRUS VARIANT IN C WITH LEY HBGA. NOROVIRUS HU/GI.7/TCH-060/USA/2003 P DOMAIN CAPSID PROTEIN NOROVIRUS HBGA LEY LEWIS HBGA PROTEIN
Ref.: STRUCTURAL ANALYSIS OF DETERMINANTS OF HISTO-BLOOD ANTIGEN BINDING SPECIFICITY IN GENOGROUP I NOROVIRU J.VIROL. V. 88 6168 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4P25 - FUC GAL NAG FUC n/a n/a
2 4P3I - GAL NAG FUC n/a n/a
3 4P2N - GAL NAG FUC n/a n/a
4 4P26 - A2G GAL NAG FUC n/a n/a
5 4P1V - FUC GAL NAG n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4RDL - FUC GAL NDG FUC n/a n/a
2 4RDK - FUC NDG GAL FUC n/a n/a
3 5N7M - GLC GAL FUC n/a n/a
4 2ZL6 - FUC GAL NAG GAL BGC n/a n/a
5 2ZL7 - FUC GAL NGA n/a n/a
6 3D26 - NGA GAL FUC n/a n/a
7 4P25 - FUC GAL NAG FUC n/a n/a
8 4P3I - GAL NAG FUC n/a n/a
9 4P2N - GAL NAG FUC n/a n/a
10 4P26 - A2G GAL NAG FUC n/a n/a
11 4P1V - FUC GAL NAG n/a n/a
50% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4OPS - FUC GAL NAG FUC n/a n/a
2 4OPO - FUC NAG GAL FUC n/a n/a
3 4WZL - FUC NDG GAL n/a n/a
4 4X06 - FUC GLA GLA n/a n/a
5 4WZE - FUC NDG GAL FUC n/a n/a
6 4OP7 - FUC GLA GLA n/a n/a
7 4X05 - FUC GLA GLA n/a n/a
8 4WZT - FUC GLA A2G n/a n/a
9 4X0C - FUC NDG GAL n/a n/a
10 4WZK - FUC GAL NDG n/a n/a
11 4X07 - FUC GLA A2G n/a n/a
12 5LKC ic50 = 13 mM FUC GLA A2G n/a n/a
13 5LKG - FUC GAL GLC n/a n/a
14 4Z4W - FUL C6 H12 O5 C[C@H]1[C@....
15 4Z4Z - FUC GLA GLA n/a n/a
16 3ONY - FUC C6 H12 O5 C[C@H]1[C@....
17 3Q3A - FUL GAL NAG n/a n/a
18 4Z4T - FUL C6 H12 O5 C[C@H]1[C@....
19 4Z4V - FUL C6 H12 O5 C[C@H]1[C@....
20 4Z4Y - FUC GLA GLA n/a n/a
21 5BSY - FLC C6 H5 O7 C(C(=O)[O-....
22 5HZB ic50 = 5.5 mM GLC GAL FUC n/a n/a
23 3PA2 - FUC GAL NAG FUC n/a n/a
24 4Z4S - FUL C6 H12 O5 C[C@H]1[C@....
25 3Q38 - FUC GAL GLA n/a n/a
26 3RY8 Kd = 460 uM FLC C6 H5 O7 C(C(=O)[O-....
27 3PA1 - FUC GAL A2G n/a n/a
28 4Z4U - FUL C6 H12 O5 C[C@H]1[C@....
29 3Q39 - FUC GAL n/a n/a
30 5HZA ic50 = 5.6 mM FUC BGC GAL n/a n/a
31 5BSX - FLC C6 H5 O7 C(C(=O)[O-....
32 4Z4R - FUL C6 H12 O5 C[C@H]1[C@....
33 4RM0 - FUC NAG GAL n/a n/a
34 3PUN - FUC GAL NDG FUC n/a n/a
35 3PVD - SIA GAL NDG FUC n/a n/a
36 4RDL - FUC GAL NDG FUC n/a n/a
37 4RDK - FUC NDG GAL FUC n/a n/a
38 3R6K - FUC GAL GLA n/a n/a
39 5N7M - GLC GAL FUC n/a n/a
40 2ZL6 - FUC GAL NAG GAL BGC n/a n/a
41 2ZL7 - FUC GAL NGA n/a n/a
42 3D26 - NGA GAL FUC n/a n/a
43 4P25 - FUC GAL NAG FUC n/a n/a
44 4P3I - GAL NAG FUC n/a n/a
45 4P2N - GAL NAG FUC n/a n/a
46 4P26 - A2G GAL NAG FUC n/a n/a
47 4P1V - FUC GAL NAG n/a n/a
48 2OBS - FUC GL0 A2G n/a n/a
49 2OBT - FUC GAL GLA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUC GAL NAG FUC; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 FUC NAG GAL FUC 1 1
2 FUC GAL NAG FUC 1 1
3 BCW 1 1
4 FUC NDG GAL FUC 1 1
5 GAL NDG FUC FUC 0.940298 1
6 FUC GAL NDG FUC 0.940298 1
7 GAL NAG FUC FUC 0.940298 1
8 BDZ 0.940298 1
9 GAL NAG FUC 0.8 0.978723
10 FUC NDG GAL 0.8 0.978723
11 FUC NAG GAL 0.8 0.978723
12 GAL NDG FUC 0.8 0.978723
13 FUC GAL MAG FUC 0.756757 0.979167
14 NAG GAL FUC 0.753425 0.978723
15 DR3 0.753425 0.978723
16 FUC GAL NDG 0.739726 0.978723
17 FUC GAL NAG 0.739726 0.978723
18 NDG GAL FUC 0.739726 0.978723
19 DR2 0.739726 0.978723
20 FUL GAL NAG 0.739726 0.978723
21 NAG GAL FUC FUC A2G 0.702381 0.959184
22 FUC GAL NAG GAL FUC 0.695122 1
23 FUC GAL NAG A2G FUC 0.662791 0.959184
24 GLC GAL NAG GAL FUC FUC 0.626374 1
25 BGC GAL NAG GAL FUC FUC 0.626374 1
26 FUC GAL NAG A2G 0.613636 0.87037
27 NAG FUC 0.60274 0.93617
28 FUC NAG 0.60274 0.957447
29 LAT FUC 0.6 0.723404
30 FUC GAL GLC 0.6 0.723404
31 GLC GAL FUC 0.6 0.723404
32 BGC GAL FUC 0.6 0.723404
33 FUC LAT 0.6 0.723404
34 MAG FUC GAL 0.594937 0.979167
35 FUC GAL NAG GAL BGC 0.565217 0.978723
36 FUC GAL NAG NON FUC 0.56383 0.854545
37 GLA NAG GAL FUC 0.551724 0.978723
38 GAL NAG GAL FUC 0.551724 0.978723
39 XYS GAL FUC 0.55 0.708333
40 A2G GAL NAG FUC 0.532609 0.959184
41 FUC BGC GAL 0.532468 0.723404
42 BGC FUC GAL FUC A2G 0.521739 1
43 GLC FUC GAL FUC A2G 0.521739 1
44 G4S MAG FUC 0.511111 0.741935
45 FUC BGC GAL NAG 0.51087 0.978723
46 FUC NAG GLA GAL 0.51087 0.958333
47 A2G GLA FUC 0.505882 0.978723
48 NGA GAL FUC 0.505882 0.978723
49 FUC GLA A2G 0.505882 0.978723
50 FUC GAL A2G 0.505882 0.978723
51 A2G GAL FUC 0.505882 0.978723
52 FUC GL0 A2G 0.505882 0.978723
53 A2G GAL BGC FUC 0.5 0.978723
54 FUC BGC GAL NAG GAL 0.494845 0.978723
55 A2G GAL 0.493506 0.957447
56 GAL A2G 0.493506 0.957447
57 NDG GAL 0.493506 0.957447
58 NLC 0.493506 0.957447
59 GAL NGA 0.493506 0.957447
60 GAL NDG 0.493506 0.957447
61 FUC GAL 0.493151 0.702128
62 SIA GLA NAG FUC 0.490909 0.903846
63 NDG FUC SIA GAL 0.490909 0.903846
64 SIA GAL NAG FUC 0.490909 0.903846
65 SIA GAL NDG FUC 0.490909 0.903846
66 NAG FUC SIA GAL 0.490909 0.903846
67 FUC NDG GAL SIA 0.490909 0.903846
68 SGA MAG FUC 0.48913 0.741935
69 BHE 0.47619 0.636364
70 NAG MUB 0.47191 0.94
71 NAG AMU 0.47191 0.94
72 FUC BHG 0.46988 0.636364
73 4YA 0.46988 0.636364
74 BHG FUC 0.46988 0.636364
75 GLA GAL NAG FUC GAL GLC 0.460784 0.978723
76 NAG NGA 0.45679 0.938776
77 NAG A2G 0.45679 0.938776
78 BGC GLA GAL FUC 0.454545 0.723404
79 GAL NGA A2G 0.452381 0.92
80 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.45098 0.957447
81 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.445545 0.94
82 GLA GLA FUC 0.444444 0.723404
83 GAL GAL FUC 0.444444 0.723404
84 GLA GAL FUC 0.444444 0.723404
85 FUC GAL GLA 0.444444 0.723404
86 FUC GLA GLA 0.444444 0.723404
87 GLA GAL NAG 0.44186 0.957447
88 MAN BMA NAG 0.44186 0.957447
89 NAG GAL GAL 0.44186 0.957447
90 MAN MAN BMA 0.441558 0.702128
91 A2G GAL NAG FUC GAL GLC 0.439252 0.959184
92 GLC GAL NAG GAL FUC A2G 0.439252 0.959184
93 CBS 0.439024 0.938776
94 NAG NDG 0.439024 0.938776
95 CBS CBS 0.439024 0.938776
96 NAG GDL 0.439024 0.938776
97 MAN MAN NAG 0.433333 0.918367
98 GAL NAG MAN 0.431818 0.957447
99 MAN NAG GAL 0.431818 0.957447
100 GAL BGC NAG GAL 0.428571 0.957447
101 NAG MAN MMA 0.426966 0.958333
102 G6S NAG 0.426966 0.737705
103 FUC NAG TA5 0.425532 0.69697
104 M6P MAN MAN 0.425287 0.618182
105 BMA MAN MAN 0.425 0.702128
106 NAG MAN GAL BMA NAG MAN NAG GAL 0.424528 0.959184
107 NAG MAN MAN MAN NAG GAL NAG GAL 0.424528 0.959184
108 NAG MAN GAL BMA NDG MAN NAG GAL 0.424528 0.959184
109 MAN BMA NAG NAG MAN NAG GAL GAL 0.424528 0.959184
110 NAG MAN GAL MAN MAN NAG GAL 0.421569 0.938776
111 BGA 0.42 0.854545
112 8VZ 0.419753 0.92
113 NAG NAG NDG 0.418605 0.959184
114 NDG NAG NAG NDG NAG 0.418605 0.959184
115 NAG NAG NAG 0.418605 0.959184
116 NDG NAG NAG NAG 0.418605 0.959184
117 NDG NAG NAG NDG 0.418605 0.959184
118 NAG NAG NAG NAG NAG NAG 0.418605 0.959184
119 NDG NAG NAG 0.418605 0.959184
120 NAG NAG NAG NAG 0.418605 0.959184
121 NAG NAG NAG NAG NAG 0.418605 0.959184
122 NAG NAG NAG NAG NAG NAG NAG NAG 0.418605 0.959184
123 NAG NAG NAG NDG 0.418605 0.959184
124 NAG NAG NAG NAG NDG 0.418605 0.959184
125 CTO 0.418605 0.959184
126 NAG NAG NAG NAG NDG NAG 0.418605 0.959184
127 ASG GCD 0.414894 0.698413
128 L42 0.414894 0.651515
129 NGA GC4 SO4 0.414894 0.698413
130 MAN NAG 0.414634 0.957447
131 NAG MAN BMA 0.413043 0.957447
132 FUC GAL NGA 0.413043 0.916667
133 NAG MAN MAN 0.413043 0.957447
134 NAG MAN MAN MAN NAG 0.412371 0.938776
135 ASG IDR IDR ASG 0.411765 0.730159
136 NAG BMA NAG MAN MAN NAG NAG 0.407407 0.959184
137 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.40708 0.938776
138 NAG BDP 0.406977 0.918367
139 GCD ASG 0.40625 0.6875
140 NGK GCD 0.40625 0.6875
141 NAG MAN BMA NDG MAN NAG GAL 0.405405 0.959184
142 NGA GAL BGC 0.404494 0.957447
143 GAL NAG GAL NAG GAL NAG 0.404255 0.959184
144 NAG GAL GAL NAG 0.404255 0.938776
145 SIA GLA NGS FUC 0.403226 0.734375
146 GAL MGC 0.402439 0.958333
147 NAG GAL NAG 0.402174 0.938776
148 M5G 0.401786 0.938776
149 NAG BDP NAG BDP NAG BDP NAG 0.4 0.94
150 MAN MAN MAN GLC 0.4 0.702128
151 NAG GCU NAG GCU NAG GCU 5AX 0.4 0.94
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P25; Ligand: FUC GAL NAG FUC; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 4p25.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DLL LAT 0.006865 0.42989 1.65563
2 1MJT ITU 0.02064 0.4069 1.65563
3 1OBD ATP 0.01178 0.40252 1.65563
4 4FFG 0U8 0.005237 0.43322 2.31788
5 2AXR ABL 0.01251 0.41978 2.31788
6 5X7Q GLC GLC GLC GLC 0.01411 0.40602 2.31788
7 5X7Q GLC GLC GLC GLC GLC 0.01503 0.40107 2.31788
8 3HAV ATP 0.01476 0.41171 2.34114
9 2XMY CDK 0.005046 0.45281 2.34899
10 4XV1 904 0.002553 0.44212 2.39726
11 5KO1 6UY 0.00446 0.41402 2.4735
12 5FRE SIA GAL 0.0194 0.40302 2.57732
13 5FBN 5WF 0.01092 0.4127 2.58303
14 1I82 BGC BGC 0.0164 0.40974 2.6455
15 4CLI 5P8 0.01657 0.41338 2.64901
16 1ZB6 DIN 0.009527 0.4104 2.64901
17 1ZB6 GST 0.01189 0.40729 2.64901
18 2VDY HCY 0.02267 0.40231 2.64901
19 4UCI ADN 0.004648 0.44456 2.98013
20 3Q60 ATP 0.005802 0.40891 2.98013
21 2PUL ACP 0.0087 0.40104 2.98013
22 1N07 FMN 0.0145 0.40696 3.06748
23 4IJP 1EH 0.008727 0.40122 3.31126
24 3WV6 GAL GLC 0.002487 0.43174 3.71622
25 3WV6 GAL BGC 0.009188 0.40329 3.71622
26 2CDO GAL AAL GAL AAL GAL AAL 0.008822 0.40655 3.75
27 2D6M LBT 0.007533 0.40464 3.77358
28 3PNA CMP 0.0112 0.41189 3.8961
29 3PE2 E1B 0.01623 0.41558 4.30464
30 4YZC STU 0.01214 0.41393 4.30464
31 2AGC DAO 0.01218 0.41009 4.32099
32 3MYZ TFX 0.0004753 0.51268 5
33 5M06 ADP 0.01061 0.4008 5.07246
34 2YMZ LAT 0.005342 0.40709 5.38462
35 5JBE MAL 0.00108 0.46415 5.62914
36 4D52 GXL 0.004694 0.44248 5.62914
37 4D4U FUC NDG GAL FUC 0.006012 0.43398 5.62914
38 4D52 GIV 0.006674 0.43342 5.62914
39 4D4U FUC GAL 0.006611 0.43287 5.62914
40 1JPA ANP 0.01366 0.41868 5.96026
41 3WG3 A2G GAL NAG FUC 0.008814 0.41703 6.17978
42 4JH6 FCN 0.009409 0.41563 6.52174
43 1JIF CU BLM 0.002586 0.43486 6.55738
44 1A78 TDG 0.01255 0.40881 6.71642
45 5H2U 1N1 0.006816 0.40962 6.74157
46 5NCF 8T5 0.005095 0.43383 7.07965
47 5H9Q TD2 0.002711 0.43154 7.09677
48 4AZT LY2 0.01285 0.40471 7.94702
49 1W6P NDG GAL 0.002824 0.4559 8.20895
50 1W6O LAT 0.007676 0.43225 8.20895
51 5L6G XYP 0.01346 0.42102 8.27815
52 5JSP DQY 0.02652 0.40012 8.95522
53 5H9P TD2 0.004986 0.4343 9.49367
54 4Y24 TD2 0.004019 0.42898 9.74026
55 5T7I LAT NAG GAL 0.01932 0.40596 10.3226
56 1DMY AZM 0.01941 0.40006 10.8871
57 1GZW GAL BGC 0.008112 0.42903 11.194
58 5DG2 GAL GLC 0.003669 0.40629 11.8519
59 3PUR 2HG 0.02361 0.4033 11.9205
60 4QPW XYP XYP XYP 0.0115 0.404 14.0845
61 4X8N GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.00978 0.41948 17.6796
62 1P0Z FLC 0.007996 0.42608 19.084
63 5A5W GUO 0.02437 0.40348 20.1581
64 1NKI PPF 0.005979 0.43031 27.4074
Pocket No.: 2; Query (leader) PDB : 4P25; Ligand: FUC GAL NAG FUC; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 4p25.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HES 032 0.007754 0.42534 2.64901
2 4WOE ADP 0.005921 0.42201 2.64901
3 1Q8Y ADE 0.007012 0.4104 2.64901
4 1Q8Y ADP 0.01588 0.40801 2.64901
5 4I94 ANP 0.0158 0.40049 3
6 1PHK ATP 0.01166 0.41292 4.36242
7 2HK5 1BM 0.007589 0.42404 4.44444
8 4DE9 VTP 0.01423 0.42353 6.29371
9 4KBA 1QM 0.003611 0.42412 6.62252
10 4USF 6UI 0.01935 0.40852 6.62252
11 4L4J NAG NAG BMA MAN NAG 0.001085 0.43537 6.78733
12 4Q0L V14 0.02472 0.40453 7.22433
13 4ZGR NGA GAL 0.01256 0.40843 8.42912
14 5UKL SIX 0.01944 0.41266 9.67742
15 3NW7 LGV 0.0317 0.41808 10.2649
16 5JKG 6LF 0.02809 0.4146 13.245
17 1NB9 RBF 0.01173 0.4358 17.6871
18 1NB9 ADP 0.01173 0.4358 17.6871
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