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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 1443 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 1205 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 1039 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: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 FUC GAL NAG GAL FUC 1 1
2 GAL NAG GAL FUC 0.822785 0.978723
3 GLA NAG GAL FUC 0.822785 0.978723
4 GLC GAL NAG GAL FUC FUC 0.764045 1
5 BGC GAL NAG GAL FUC FUC 0.764045 1
6 FUC NAG GAL FUC 0.695122 1
7 BCW 0.695122 1
8 GAL NAG FUC FUC 0.654762 1
9 FUC GAL NDG FUC 0.654762 1
10 BDZ 0.654762 1
11 FUC NDG GAL FUC 0.654762 1
12 GAL NDG FUC FUC 0.654762 1
13 FUC GAL NAG FUC 0.654762 1
14 DR3 0.630952 0.978723
15 GAL GLC NAG GAL FUC 0.62766 0.978723
16 GLC NAG GAL GAL FUC 0.62766 0.978723
17 FUC GAL NAG GAL BGC 0.62766 0.978723
18 FUC GAL NAG 0.619048 0.978723
19 DR2 0.619048 0.978723
20 NDG GAL FUC 0.619048 0.978723
21 FUL GAL NAG 0.619048 0.978723
22 GAL NAG FUC 0.619048 0.978723
23 FUC GAL NDG 0.619048 0.978723
24 NAG GAL FUC 0.619048 0.978723
25 NAG MAN BMA 0.607143 0.957447
26 FUC BGC GAL NAG 0.574468 0.978723
27 FUC NAG GLA GAL 0.574468 0.958333
28 FUC BGC GAL NAG GAL 0.571429 0.978723
29 MAG FUC GAL 0.569767 0.979167
30 FUC GAL NAG NON FUC 0.56 0.854545
31 GLC GAL FUC 0.554217 0.723404
32 8B7 0.554217 0.723404
33 FUC GAL GLC 0.554217 0.723404
34 BGC GAL FUC 0.554217 0.723404
35 LAT FUC 0.554217 0.723404
36 GAL NDG FUC 0.551724 0.978723
37 FUC NDG GAL 0.551724 0.978723
38 BMA MAN MAN MAN 0.55 0.702128
39 GAL NAG 0.536585 0.957447
40 NAG GAL 0.536585 0.957447
41 BGC FUC GAL FUC A2G 0.536082 1
42 GLC FUC GAL FUC A2G 0.536082 1
43 NAG GAL FUC FUC A2G 0.535354 0.959184
44 NAG GAL GAL NAG GAL 0.532609 0.938776
45 GAL NGA A2G 0.528736 0.938776
46 GLA GAL NAG FUC GAL GLC 0.519231 0.978723
47 FUC BGC GAL 0.511905 0.723404
48 A2G GLA FUC 0.505495 0.978723
49 NGA GAL FUC 0.505495 0.978723
50 FUC GLA A2G 0.505495 0.978723
51 A2G GAL FUC 0.505495 0.978723
52 FUC GAL A2G 0.505495 0.978723
53 FUC GAL NAG A2G FUC 0.504951 0.959184
54 A2G GAL BGC FUC 0.5 0.978723
55 NAG FUC 0.5 0.93617
56 A2G GAL NAG FUC GAL GLC 0.495413 0.959184
57 GLC GAL NAG GAL FUC A2G 0.495413 0.959184
58 XYS GAL FUC 0.494382 0.708333
59 NAG MAN MAN MAN NAG 0.489796 0.938776
60 G4S MAG FUC 0.489796 0.707692
61 NAG MAN BMA MAN NAG GAL 0.485981 0.938776
62 A2G GAL NAG FUC 0.485149 0.959184
63 FUC GAL NAG A2G 0.485149 0.959184
64 SGA MAG FUC 0.484848 0.707692
65 FUC NAG 0.477273 0.882353
66 FUC NAG GAL 0.473118 0.901961
67 GAL NAG GAL GLC 0.458333 0.957447
68 BGC GAL NAG GAL 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 LAT NAG GAL 0.44898 0.957447
73 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.448598 0.94
74 NAG MAN MMA 0.446809 0.958333
75 M3M 0.443038 0.702128
76 LB2 0.443038 0.702128
77 MAN GLC 0.443038 0.702128
78 NGR 0.443038 0.702128
79 BGC GLA GAL FUC 0.442105 0.723404
80 BMA MAN MAN MAN MAN 0.44086 0.702128
81 MAN MAN NAG 0.4375 0.918367
82 GAL GAL FUC 0.431818 0.723404
83 FUC GLA GLA 0.431818 0.723404
84 GLA GAL FUC 0.431818 0.723404
85 GLA GLA FUC 0.431818 0.723404
86 FUC GAL GLA 0.431818 0.723404
87 BHE 0.430108 0.636364
88 NGA GLA GAL BGC 0.43 0.957447
89 GAL NAG GAL NAG GAL NAG 0.424242 0.959184
90 NAG GAL GAL NAG 0.424242 0.938776
91 BHG FUC 0.423913 0.636364
92 FUC BHG 0.423913 0.636364
93 4YA 0.423913 0.636364
94 NAG GAL BGC 0.42268 0.957447
95 GAL NAG GAL BGC 0.421569 0.918367
96 GAL NAG MAN 0.421053 0.957447
97 BGC BGC BGC GLC BGC BGC 0.416667 0.702128
98 GLC BGC BGC BGC BGC BGC BGC 0.416667 0.702128
99 MAN BMA NAG NAG MAN NAG GAL GAL 0.415929 0.959184
100 NAG MAN MAN MAN NAG GAL NAG GAL 0.415929 0.959184
101 GLA GAL NAG 0.414894 0.957447
102 MAN BMA NAG 0.414894 0.957447
103 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.414414 0.957447
104 BGA 0.411215 0.854545
105 NGA GAL BGC 0.410526 0.957447
106 GAL A2G 0.409091 0.957447
107 NDG GAL 0.409091 0.957447
108 GAL NGA 0.409091 0.957447
109 NLC 0.409091 0.957447
110 A2G GAL 0.409091 0.957447
111 GAL NDG 0.409091 0.957447
112 SIA NAG GAL GAL 0.408333 0.886792
113 NAG GAL NAG 0.408163 0.938776
114 NAG NAG FUL BMA MAN MAN NAG GAL 0.408 0.886792
115 MAN MAN MAN GLC 0.406593 0.702128
116 SIA GAL MAG FUC 0.406504 0.867925
117 MAN MAN MAN MAN MAN MAN MAN 0.405941 0.702128
118 FUC C4W NAG BMA MAN MAN NAG NAG 0.401575 0.903846
119 FUC NAG TA5 0.4 0.686567
120 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.4 0.938776
121 NAG BMA NAG MAN MAN NAG NAG 0.4 0.959184
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 with APoc: 221
This union binding pocket(no: 1) in the query (biounit: 4zh7.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3TCT 3MI None
2 6C1S EFV 0.736648
3 2VL1 GLY GLY 1.05485
4 4B2Z P5S 1.11607
5 5AHN IMP 1.22699
6 5X8G S0N 1.23711
7 1VKO NAD 1.30354
8 1AE1 NAP 1.4652
9 1VA6 ADP 1.5444
10 1VA6 P2S 1.5444
11 5YBL AKG 1.59236
12 5BVE 4VG 1.66205
13 4PTN GXV 1.74927
14 1ME8 RVP 1.78926
15 4PAB THG 1.84162
16 5N87 N66 1.84162
17 5G48 1FL 1.87166
18 4YVN EBS 1.94932
19 3VRY B43 1.98238
20 3CW9 AMP 2.02578
21 2OJW ADP 2.08333
22 5Y72 DST 2.08955
23 3G5D 1N1 2.0979
24 2QHS OCA 2.1097
25 5W4W 9WG 2.1148
26 4KBA 1QM 2.1148
27 3QPB URA 2.12766
28 1XG5 NAP 2.15054
29 4CS4 AXZ 2.18978
30 4CS4 ANP 2.18978
31 4DP3 NDP 2.20994
32 4DP3 MMV 2.20994
33 1IIM TTP 2.20994
34 2C78 PUL 2.22222
35 3NC9 TR3 2.23642
36 1EFY BZC 2.28571
37 5JWC FAD 2.30326
38 4MKF AP5 2.30415
39 2QHV OC9 2.38095
40 4CE5 PDG 2.4024
41 4YRI 4JH 2.41228
42 5VC5 96M 2.42215
43 1NE7 16G 2.42215
44 5VKM GAL SIA 2.46914
45 4YC0 5OF 2.51046
46 1SDW IYT 2.54777
47 4RF7 ARG 2.57827
48 5AE9 OKO 2.57827
49 4TWP AXI 2.58303
50 6DNT NAD 2.61628
51 3RFV NAI 2.62172
52 3RFV 15L 2.62172
53 1RM0 D6P 2.62664
54 1RM0 NAI 2.62664
55 1VJY 460 2.64026
56 4TXJ THM 2.7027
57 6ACS CIT 2.71318
58 4ITH RCM 2.72109
59 3IES M24 2.72232
60 1WOR RED 2.74725
61 1RY2 AMP 2.76243
62 3WYJ H78 2.7668
63 4YJK URA 2.77778
64 1USF NAP 2.80899
65 3PLN U5P 2.83019
66 1L7N ALF 2.8436
67 1GZF NAD 2.8436
68 3VZ3 SSN 2.84464
69 3VZ3 NAP 2.84464
70 1PN4 HDC 2.85714
71 1VMK GUN 2.88809
72 1RJW ETF 2.94985
73 6GNO XDI 2.96296
74 3KL3 GCU 2.99252
75 4UUG PXG 3.01205
76 2HJR APR 3.04878
77 1LVW TYD 3.05085
78 1RKX NAD 3.08123
79 3HUN ZZ7 3.09051
80 1U1F 183 3.125
81 6EK3 OUL 3.16742
82 1ORR NAD 3.17003
83 1ZOA 140 3.17125
84 5IFK HPA 3.20513
85 3A16 PXO 3.21716
86 3A7R LAQ 3.2641
87 1OJZ NAD 3.30189
88 1WVG APR 3.31492
89 1PG4 COA 3.31492
90 1PG4 PRX 3.31492
91 1KDK DHT 3.38983
92 1EK6 UPG 3.44828
93 1EK6 NAI 3.44828
94 3ESS 18N 3.47826
95 4WOE ADP 3.49908
96 6BHV DQV 3.49908
97 3OV6 MK0 3.52645
98 1OFL NGK GCD 3.5343
99 3PP0 03Q 3.5503
100 3ABI NAD 3.56164
101 3EM0 CHD 3.62319
102 3QWI NAP 3.7037
103 4O9S 2RY 3.72093
104 1XK9 P34 3.72093
105 3QVV 3QV 3.72881
106 3Q9O NAD 3.73832
107 5EOB 5QQ 3.76176
108 3KJD 78P 3.80435
109 3B82 NAD 3.86473
110 5YSI NCA 3.94737
111 1EZ0 NAP 4.11765
112 5OCG 9R5 4.2328
113 5F7J ADE 4.375
114 1F5F DHT 4.39024
115 3LU1 NAD 4.3956
116 1Z45 NAD 4.41989
117 3LVW GSH 4.41989
118 2RHQ GAX 4.42177
119 1VRP ADP 4.46194
120 3AB4 THR 4.49438
121 6CEP NAD 4.60405
122 6CEP OXM 4.60405
123 5DEP UD1 4.65116
124 4WHZ 3NL 4.67532
125 1JG3 VAL TYR PRO IAS HIS ALA 4.68085
126 6D6L FY4 4.70588
127 4LOO SB4 4.70914
128 4P5Z Q7M 4.70914
129 4I4Z 2NE 4.72727
130 1I0S FMN 4.73373
131 1I0S NAP 4.73373
132 6BWL NAD 4.78821
133 3UEC ALA ARG TPO LYS 4.79452
134 4FK7 P34 4.80349
135 1OG1 TAD 4.86726
136 1UI0 URA 4.87805
137 4W6Z 8ID 4.89914
138 4DE2 DN3 4.94297
139 3G2Y GF4 4.94297
140 5TV6 PML 5
141 3I3X U22 5.01931
142 3KV8 FAH 5.03597
143 4YQE FMN 5.07614
144 4YQE PLQ 5.07614
145 2C3H GLC GLC 5.10204
146 5YRV 5AD 5.10949
147 4CP8 MLI 5.13347
148 5LX6 78P 5.2356
149 6GWR FEW 5.39683
150 4FE2 AIR 5.4902
151 2PK3 A2R 5.60748
152 1K27 MTM 5.65371
153 3A4V NAD 5.67823
154 3A4V PYR 5.67823
155 5A89 ADP 5.76923
156 5A89 FMN 5.76923
157 4BUY F37 5.83333
158 1KRR ACO 5.91133
159 3BJE URA 6.01719
160 2WLG SOP 6.04651
161 4X6F 3XU 6.04982
162 5ZJ5 NAI 6.17284
163 3SAO DBH 6.25
164 6CC0 EWM 6.32911
165 1GSA GSH 6.32911
166 4OYA 1VE 6.38298
167 5T8U LPA 6.38889
168 3CV2 COA 6.39098
169 1I7E IBS 6.41509
170 5EOO CIT 6.41509
171 4CQE CQE 6.47482
172 1TOX NAD 6.54206
173 3DJF BC3 6.62021
174 4J3L AJ5 6.66667
175 5LYH 7B8 6.73575
176 2P7Q GG6 6.76692
177 1KGI T4A 7.08661
178 2QIA U20 7.63359
179 2XG5 EC2 7.79817
180 2XG5 EC5 7.79817
181 2D37 FMN 7.95455
182 2D37 NAD 7.95455
183 1E5Q NDP 8
184 6FA4 D1W 8.28729
185 5A5W GUO 8.3004
186 1Z0N BCD 8.33333
187 6DZN AE3 8.4507
188 5KJW 53C 8.66511
189 2ZFZ ARG 8.86076
190 4Y24 TD2 9.09091
191 4MSG 2C6 9.21659
192 1QD0 RR6 9.375
193 1V3S ATP 9.48276
194 4GV4 MEJ 9.52381
195 3CBC DBS 9.59596
196 4PJT 2YQ 9.72973
197 1HBK MYR 10.1124
198 2GQS C2R 10.1266
199 4MOB ADP 10.241
200 4J56 FAD 10.5263
201 5DQ8 FLF 10.8333
202 3A5Y KAA 11.0145
203 4CQM NAP 11.0656
204 5L9O GOP 11.194
205 2B4Q NAP 11.2319
206 2BOS GLA GAL GLC 11.7647
207 2BOS GLA GAL 11.7647
208 2GJ5 VD3 12.3457
209 6C5F 7L9 12.8205
210 3WG3 A2G GAL NAG FUC 12.9213
211 2A9K NAD 13.0045
212 3BJK CIT 13.0719
213 5EWK P34 13.5
214 1PVN MZP 14.8936
215 2Z9I GLY ALA THR VAL 15.4321
216 1LDN NAD 17.0886
217 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 18.4211
218 4WUP 3UF 20
219 1PVC ILE SER GLU VAL 23.5294
220 3A5Z KAA 23.5602
221 5NWD 9C8 26.5306
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