Receptor
PDB id Resolution Class Description Source Keywords
4ZH7 2.12 Å NON-ENZYME: OTHER STRUCTURAL BASIS OF LEWISB ANTIGEN BINDING BY THE HELICOBACT ADHESIN BABA HELICOBACTER PYLORI BLOOD GROUP ANTIGEN BINDING ADHESIN LEWISB SUGAR BINDING
Ref.: STRUCTURAL BASIS OF LEWIS(B) ANTIGEN BINDING BY THE HELICOBACTER PYLORI ADHESIN BABA. SCI ADV V. 1 00315 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FUC GAL NAG GAL FUC A:601;
Valid;
none;
Kd = 227 uM
837.775 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZH7 2.12 Å NON-ENZYME: OTHER STRUCTURAL BASIS OF LEWISB ANTIGEN BINDING BY THE HELICOBACT ADHESIN BABA HELICOBACTER PYLORI BLOOD GROUP ANTIGEN BINDING ADHESIN LEWISB SUGAR BINDING
Ref.: STRUCTURAL BASIS OF LEWIS(B) ANTIGEN BINDING BY THE HELICOBACTER PYLORI ADHESIN BABA. SCI ADV V. 1 00315 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4ZH7 Kd = 227 uM FUC GAL NAG GAL FUC n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4ZH7 Kd = 227 uM FUC GAL NAG GAL FUC n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4ZH7 Kd = 227 uM FUC GAL NAG GAL FUC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUC GAL NAG GAL FUC; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 FUC GAL NAG GAL FUC 1 1
2 GLA NAG GAL FUC 0.822785 0.978723
3 GAL NAG GAL FUC 0.822785 0.978723
4 BGC GAL NAG GAL FUC FUC 0.764045 1
5 GLC GAL NAG GAL FUC FUC 0.764045 1
6 FUC GAL MAG FUC 0.716049 0.979167
7 FUC GAL NAG FUC 0.695122 1
8 FUC NAG GAL FUC 0.695122 1
9 BCW 0.695122 1
10 FUC NDG GAL FUC 0.695122 1
11 FUC GAL NDG FUC 0.654762 1
12 GAL NAG FUC FUC 0.654762 1
13 BDZ 0.654762 1
14 GAL NDG FUC FUC 0.654762 1
15 DR3 0.630952 0.978723
16 NAG GAL FUC 0.630952 0.978723
17 FUC GAL NAG GAL BGC 0.62766 0.978723
18 FUC GAL NAG 0.619048 0.978723
19 FUC GAL NDG 0.619048 0.978723
20 FUL GAL NAG 0.619048 0.978723
21 DR2 0.619048 0.978723
22 NDG GAL FUC 0.619048 0.978723
23 FUC NAG GLA GAL 0.574468 0.958333
24 FUC BGC GAL NAG 0.574468 0.978723
25 FUC BGC GAL NAG GAL 0.571429 0.978723
26 MAG FUC GAL 0.569767 0.979167
27 FUC GAL NAG NON FUC 0.56 0.854545
28 BMA MAN MAN 0.556962 0.702128
29 BGC GAL FUC 0.554217 0.723404
30 LAT FUC 0.554217 0.723404
31 GLC GAL FUC 0.554217 0.723404
32 FUC LAT 0.554217 0.723404
33 FUC GAL GLC 0.554217 0.723404
34 GAL NDG FUC 0.551724 0.978723
35 GAL NAG FUC 0.551724 0.978723
36 FUC NAG GAL 0.551724 0.978723
37 FUC NDG GAL 0.551724 0.978723
38 FUC GAL NAG A2G 0.540816 0.87037
39 GAL NAG 0.536585 0.957447
40 NAG GAL 0.536585 0.957447
41 NGA GAL 0.536585 0.957447
42 BGC FUC GAL FUC A2G 0.536082 1
43 GLC FUC GAL FUC A2G 0.536082 1
44 NAG GAL FUC FUC A2G 0.535354 0.959184
45 NAG GAL GAL NAG GAL 0.532609 0.938776
46 GLA GAL NAG FUC GAL GLC 0.519231 0.978723
47 FUC BGC GAL 0.511905 0.723404
48 NAG MAN GAL MAN MAN NAG GAL 0.509804 0.938776
49 FUC GL0 A2G 0.505495 0.978723
50 FUC GAL A2G 0.505495 0.978723
51 FUC GLA A2G 0.505495 0.978723
52 A2G GAL FUC 0.505495 0.978723
53 A2G GLA FUC 0.505495 0.978723
54 NGA GAL FUC 0.505495 0.978723
55 SGA MAG FUC 0.505155 0.741935
56 FUC GAL NAG A2G FUC 0.504951 0.959184
57 FUC NAG 0.5 0.957447
58 NAG FUC 0.5 0.93617
59 A2G GAL BGC FUC 0.5 0.978723
60 A2G GAL NAG FUC GAL GLC 0.495413 0.959184
61 GLC GAL NAG GAL FUC A2G 0.495413 0.959184
62 G4S MAG FUC 0.494845 0.741935
63 XYS GAL FUC 0.494382 0.708333
64 NAG MAN MAN MAN NAG 0.489796 0.938776
65 A2G GAL NAG FUC 0.485149 0.959184
66 LAT NAG GAL 0.458333 0.957447
67 BGC GAL NAG GAL 0.458333 0.957447
68 GAL NAG GAL BGC 0.458333 0.957447
69 FUC GAL 0.45679 0.702128
70 GAL NGA GLA BGC GAL 0.454545 0.957447
71 GLC GAL NAG GAL 0.44898 0.957447
72 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.448598 0.94
73 NAG MAN MMA 0.446809 0.958333
74 LB2 0.443038 0.702128
75 M3M 0.443038 0.702128
76 MAN GLC 0.443038 0.702128
77 BGC GLA GAL FUC 0.442105 0.723404
78 MAN MAN NAG 0.4375 0.918367
79 BGC BGC GLC 0.435294 0.702128
80 FUC GLA GLA 0.431818 0.723404
81 GLA GAL FUC 0.431818 0.723404
82 GAL GAL FUC 0.431818 0.723404
83 FUC GAL GLA 0.431818 0.723404
84 GLA GLA FUC 0.431818 0.723404
85 BHE 0.430108 0.636364
86 NGA GLA GAL BGC 0.43 0.957447
87 GAL NAG GAL NAG GAL NAG 0.424242 0.959184
88 NAG GAL GAL NAG 0.424242 0.938776
89 FUC BHG 0.423913 0.636364
90 4YA 0.423913 0.636364
91 BHG FUC 0.423913 0.636364
92 NAG GAL BGC 0.42268 0.957447
93 GAL NAG MAN 0.421053 0.957447
94 MAN NAG GAL 0.421053 0.957447
95 BGC BGC BGC GLC BGC BGC 0.416667 0.702128
96 GLC BGC BGC BGC 0.416667 0.702128
97 BGC BGC BGC BGC BGC 0.416667 0.702128
98 BGC BGC BGC 0.416667 0.702128
99 BGC BGC BGC ASO BGC BGC ASO 0.416667 0.702128
100 GLC BGC BGC BGC BGC BGC BGC 0.416667 0.702128
101 NAG MAN MAN MAN NAG GAL NAG GAL 0.415929 0.959184
102 NAG MAN GAL BMA NDG MAN NAG GAL 0.415929 0.959184
103 NAG MAN GAL BMA NAG MAN NAG GAL 0.415929 0.959184
104 MAN BMA NAG NAG MAN NAG GAL GAL 0.415929 0.959184
105 NAG GAL GAL 0.414894 0.957447
106 MAN BMA NAG 0.414894 0.957447
107 GLA GAL NAG 0.414894 0.957447
108 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.414414 0.957447
109 BGA 0.411215 0.854545
110 NGA GAL BGC 0.410526 0.957447
111 GAL A2G 0.409091 0.957447
112 GAL NDG 0.409091 0.957447
113 NDG GAL 0.409091 0.957447
114 GAL NGA 0.409091 0.957447
115 NLC 0.409091 0.957447
116 A2G GAL 0.409091 0.957447
117 SIA NAG GAL GAL 0.408333 0.886792
118 NAG GAL NAG 0.408163 0.938776
119 MAN MAN MAN GLC 0.406593 0.702128
120 SIA GAL MAG FUC 0.406504 0.867925
121 NAG BMA NAG MAN MAN NAG NAG 0.4 0.959184
122 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.4 0.938776
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZH7; Ligand: FUC GAL NAG GAL FUC; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 4zh7.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1AE1 NAP 0.03279 0.40422 1.4652
2 4PTN GXV 0.01004 0.41259 1.74927
3 4PAB THG 0.0005126 0.42086 1.84162
4 4YVN EBS 0.01107 0.41096 1.94932
5 2QHS OCA 0.005152 0.41468 2.1097
6 4KBA 1QM 0.009513 0.40662 2.1148
7 3NC9 TR3 0.03773 0.40598 2.23642
8 4MKF AP5 0.0179 0.42199 2.30415
9 2QHV OC9 0.004462 0.42241 2.38095
10 4TXJ THM 0.008473 0.43078 2.7027
11 3IES M24 0.0302 0.40713 2.72232
12 4YJK URA 0.008778 0.41381 2.77778
13 1L7N ALF 0.008318 0.41 2.8436
14 1VMK GUN 0.011 0.41195 2.88809
15 3KL3 GCU 0.0358 0.40325 2.99252
16 4UUG PXG 0.01612 0.40993 3.01205
17 3HUN ZZ7 0.006589 0.41428 3.09051
18 1U1F 183 0.009255 0.44352 3.125
19 1ZOA 140 0.04118 0.4021 3.17125
20 3A16 PXO 0.0019 0.46151 3.21716
21 3ESS 18N 0.002194 0.44755 3.47826
22 4WOE ADP 0.01036 0.41168 3.49908
23 3OV6 MK0 0.02797 0.40442 3.52645
24 1OFL NGK GCD 0.01035 0.41283 3.5343
25 5EOB 5QQ 0.02967 0.42125 3.76176
26 5MX4 HPA 0.00364 0.43576 3.86266
27 4DSU BZI 0.001404 0.45648 4.2328
28 2WZ5 MET 0.004681 0.42485 4.57516
29 1JG3 VAL TYR PRO IAS HIS ALA 0.005134 0.41476 4.68085
30 4FK7 P34 0.002137 0.44053 4.80349
31 1UI0 URA 0.009639 0.42024 4.87805
32 3G2Y GF4 0.01508 0.40905 4.94297
33 5TV6 PML 0.007389 0.41189 5
34 5LX6 78P 0.006899 0.41821 5.2356
35 4FE2 AIR 0.006694 0.40937 5.4902
36 3BJE URA 0.01193 0.40981 6.01719
37 3SAO DBH 0.001367 0.47285 6.25
38 4OYA 1VE 0.02448 0.43178 6.38298
39 5T8U LPA 0.004193 0.41163 6.38889
40 3CV2 COA 0.008659 0.41736 6.39098
41 1I7E IBS 0.00505 0.42414 6.41509
42 5EOO CIT 0.01789 0.40179 6.41509
43 1KGI T4A 0.01312 0.41287 7.08661
44 2XG5 EC2 0.003365 0.42831 7.79817
45 2XG5 EC5 0.003365 0.42831 7.79817
46 1Z0N BCD 0.01464 0.4185 8.33333
47 5KJW 53C 0.003531 0.43663 8.66511
48 4Y24 TD2 0.007742 0.40642 9.09091
49 3CBC DBS 0.008674 0.41992 9.59596
50 3A5Y KAA 0.02253 0.40122 11.0145
51 2BOS GLA GAL GLC 0.007427 0.42468 11.7647
52 2BOS GLA GAL 0.009267 0.41716 11.7647
53 3WG3 A2G GAL NAG FUC 0.005367 0.41856 12.9213
54 5EWK P34 0.004792 0.42889 13.5
55 2Z9I GLY ALA THR VAL 0.006935 0.42767 15.4321
56 1PVC ILE SER GLU VAL 0.004196 0.43818 23.5294
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