Receptor
PDB id Resolution Class Description Source Keywords
2VXJ 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH AGAL13BGAL14GLC AT 1.9 A RESOLUTION PSEUDOMONAS AERUGINOSA LECTIN GLOBOSIDE SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF THE PREFERENTIAL BINDING FOR GLOBO-SERIES GLYCOSPHINGOLIPIDS DISPLAYED BY PSEUDO AERUGINOSA LECTIN I. J.MOL.BIOL. V. 383 837 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:200;
B:200;
C:200;
D:200;
E:200;
F:200;
G:200;
H:200;
I:200;
J:200;
K:200;
L:200;
M:200;
N:200;
O:200;
P:200;
Q:200;
R:200;
S:200;
T:200;
U:200;
V:200;
W:200;
X:200;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO A:1122;
D:1122;
E:1122;
H:1122;
H:1123;
I:1122;
I:1123;
L:1122;
M:1122;
M:1123;
N:1122;
O:1122;
Q:1122;
Q:1123;
S:1122;
U:1122;
V:1122;
W:1122;
W:1123;
X:1122;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GLA GAL BGC A:201;
B:201;
D:201;
F:201;
G:201;
H:201;
I:201;
J:201;
K:201;
L:201;
M:201;
N:201;
O:201;
P:201;
Q:201;
R:201;
S:201;
T:201;
U:201;
V:201;
W:201;
X:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
504.438 n/a O(C1O...
GLA GAL GLC C:201;
E:201;
Valid;
Valid;
none;
none;
Kd = 68 uM
504.438 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YWA 1.19 Å NON-ENZYME: BINDING STRUCTURAL INSIGHT INTO DIVALENT GALACTOSIDE BINDING TO PSEU AERUGINOSA LECTIN LECA PSEUDOMONAS AERUGINOSA GALACTOSIDES LECTINS SUGAR BINDING PROTEIN
Ref.: STRUCTURAL INSIGHT INTO MULTIVALENT GALACTOSIDE BIN PSEUDOMONAS AERUGINOSA LECTIN LECA. ACS CHEM.BIOL. V. 10 2455 2015
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5D21 - 56N C12 H16 O6 c1ccc(cc1)....
2 4LJH Kd = 19.4 uM MHD GAL n/a n/a
3 4YWA Kd = 28 nM 4J9 C40 H60 N12 O24 c1c(nnn1[C....
4 2VXJ Kd = 68 uM GLA GAL GLC n/a n/a
5 4LKF Kd = 4.3 uM GAL PHB TRP LYS TYR LEU n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
8 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
9 4LKD Kd = 4.5 uM GAL PHB GLN ARG SER ALA n/a n/a
10 1OKO Kd = 29.412 uM GAL C6 H12 O6 C([C@@H]1[....
11 4LKE Kd = 4.3 uM GAL PHB TRP ARG ILE ALA n/a n/a
12 2WYF Kd = 37 uM GLA MBG n/a n/a
13 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
14 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
15 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
16 4AL9 Kd = 38.8 uM GLA GLC n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 5D21 - 56N C12 H16 O6 c1ccc(cc1)....
2 4LJH Kd = 19.4 uM MHD GAL n/a n/a
3 4YWA Kd = 28 nM 4J9 C40 H60 N12 O24 c1c(nnn1[C....
4 2VXJ Kd = 68 uM GLA GAL GLC n/a n/a
5 4LKF Kd = 4.3 uM GAL PHB TRP LYS TYR LEU n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
8 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
9 4LKD Kd = 4.5 uM GAL PHB GLN ARG SER ALA n/a n/a
10 1OKO Kd = 29.412 uM GAL C6 H12 O6 C([C@@H]1[....
11 4LKE Kd = 4.3 uM GAL PHB TRP ARG ILE ALA n/a n/a
12 2WYF Kd = 37 uM GLA MBG n/a n/a
13 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
14 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
15 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
16 4AL9 Kd = 38.8 uM GLA GLC n/a n/a
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 5D21 - 56N C12 H16 O6 c1ccc(cc1)....
2 4LJH Kd = 19.4 uM MHD GAL n/a n/a
3 4YWA Kd = 28 nM 4J9 C40 H60 N12 O24 c1c(nnn1[C....
4 2VXJ Kd = 68 uM GLA GAL GLC n/a n/a
5 4LKF Kd = 4.3 uM GAL PHB TRP LYS TYR LEU n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
8 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
9 4LKD Kd = 4.5 uM GAL PHB GLN ARG SER ALA n/a n/a
10 1OKO Kd = 29.412 uM GAL C6 H12 O6 C([C@@H]1[....
11 4LKE Kd = 4.3 uM GAL PHB TRP ARG ILE ALA n/a n/a
12 2WYF Kd = 37 uM GLA MBG n/a n/a
13 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
14 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
15 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
16 4AL9 Kd = 38.8 uM GLA GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLA GAL BGC; Similar ligands found: 298
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA GAL GAL 1 1
2 GLA GAL BGC 1 1
3 BGC BGC BGC BGC 0.924528 1
4 BGC BGC BGC BGC BGC BGC BGC BGC 0.924528 1
5 MAL MAL 0.816327 0.970588
6 BGC BMA 0.816327 1
7 B2G 0.816327 1
8 N9S 0.816327 1
9 GLA GAL 0.816327 1
10 GLC BGC 0.816327 1
11 GLC GAL 0.816327 1
12 MAB 0.816327 1
13 BGC GAL 0.816327 1
14 CBK 0.816327 1
15 GAL BGC 0.816327 1
16 GLA GLA 0.816327 1
17 CBI 0.816327 1
18 GAL GLC 0.816327 1
19 BMA BMA 0.816327 1
20 BMA GAL 0.816327 1
21 LAT 0.816327 1
22 BGC GLC 0.816327 1
23 LBT 0.816327 1
24 MAL 0.816327 1
25 CTR 0.754717 1
26 BGC GLC GLC GLC GLC GLC GLC 0.754717 1
27 CEY 0.754717 1
28 CE8 0.754717 1
29 GLA GAL GLC 0.754717 1
30 GAL GAL GAL 0.754717 1
31 GLC GLC GLC GLC GLC 0.754717 1
32 MAN BMA BMA 0.754717 1
33 MTT 0.754717 1
34 GLC GLC GLC GLC GLC GLC GLC GLC 0.754717 1
35 BMA BMA BMA BMA BMA BMA 0.754717 1
36 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.754717 1
37 BGC GLC GLC 0.754717 1
38 GLC BGC BGC BGC BGC 0.754717 1
39 MT7 0.754717 1
40 MLR 0.754717 1
41 GLC BGC BGC 0.754717 1
42 BMA BMA BMA 0.754717 1
43 BGC BGC BGC BGC BGC BGC 0.754717 1
44 BGC BGC BGC GLC 0.754717 1
45 B4G 0.754717 1
46 CEX 0.754717 1
47 CE6 0.754717 1
48 GLC GLC BGC 0.754717 1
49 CT3 0.754717 1
50 CE5 0.754717 1
51 BMA BMA BMA BMA BMA 0.754717 1
52 BGC GLC GLC GLC GLC 0.754717 1
53 GLC GLC GLC GLC GLC GLC GLC 0.754717 1
54 GLC GLC BGC GLC GLC GLC GLC 0.754717 1
55 MAN MAN BMA BMA BMA BMA 0.754717 1
56 BMA MAN BMA 0.754717 1
57 GLC BGC BGC BGC BGC BGC 0.754717 1
58 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.754717 1
59 BGC GLC GLC GLC 0.754717 1
60 CTT 0.754717 1
61 MAN BMA BMA BMA BMA 0.754717 1
62 GLC GAL GAL 0.754717 1
63 DXI 0.754717 1
64 GLC BGC GLC 0.754717 1
65 GAL NAG GAL BGC 0.716418 0.733333
66 BGC GAL NAG GAL 0.716418 0.733333
67 LAT NAG GAL 0.716418 0.733333
68 GLC BGC BGC BGC BGC BGC BGC 0.709091 1
69 BGC BGC BGC 0.709091 1
70 BGC BGC BGC ASO BGC BGC ASO 0.709091 1
71 BGC BGC BGC BGC BGC 0.709091 1
72 GLC BGC BGC BGC 0.709091 1
73 BGC BGC BGC GLC BGC BGC 0.709091 1
74 MAN BMA BMA BMA BMA BMA 0.701754 0.970588
75 BMA BMA BMA BMA BMA BMA MAN 0.701754 0.970588
76 GLC GAL NAG GAL 0.695652 0.733333
77 GAL NGA GLA BGC GAL 0.676056 0.733333
78 BGC BGC GLC 0.672414 1
79 NAG GAL BGC 0.661765 0.733333
80 NGA GLA GAL BGC 0.638889 0.733333
81 MAN BMA NAG 0.636364 0.733333
82 NAG GAL GAL 0.636364 0.733333
83 GLA GAL NAG 0.636364 0.733333
84 MAN GLC 0.618182 1
85 M3M 0.618182 1
86 LB2 0.618182 1
87 SGA BGC 0.616667 0.702128
88 MAN MAN MAN GLC 0.609375 1
89 BMA BMA GLA BMA BMA 0.597015 1
90 5GO 0.596774 0.66
91 M13 0.596491 0.942857
92 GAL MBG 0.596491 0.942857
93 MDM 0.596491 0.942857
94 GLC GLC GLC BGC 0.58209 1
95 BGC GLA GAL FUC 0.577465 0.970588
96 LAT GLA 0.571429 1
97 GLA GAL NAG FUC GAL GLC 0.564706 0.717391
98 FUC GAL NAG GAL BGC 0.560976 0.717391
99 P3M 0.552239 0.767442
100 U63 0.55 0.891892
101 BMA BMA MAN 0.55 0.970588
102 NAG GAL GAL NAG GAL 0.546667 0.6875
103 NAG GAL GAL NAG 0.546667 0.6875
104 GAL NAG GAL NAG GAL NAG 0.546667 0.673469
105 BGC BGC 0.54386 1
106 MAN MAN 0.54386 1
107 2M4 0.54386 1
108 MMA MAN 0.542373 0.942857
109 DR5 0.542373 0.942857
110 GLA EGA 0.540984 0.942857
111 BGC GAL NAG GAL FUC FUC 0.534884 0.702128
112 GLC GAL NAG GAL FUC FUC 0.534884 0.702128
113 GLC GLC BGC XYS BGC XYS 0.533333 0.942857
114 BMA MAN MAN 0.53125 1
115 LAT FUC 0.529412 0.970588
116 FUC GAL GLC 0.529412 0.970588
117 GLC GAL FUC 0.529412 0.970588
118 GLC GLC GLC GLC GLC GLC 0.529412 1
119 BGC GAL FUC 0.529412 0.970588
120 FUC LAT 0.529412 0.970588
121 GAL FUC 0.52459 0.941176
122 MAN MAN BMA MAN 0.521739 1
123 MAN MAN MAN MAN 0.521739 1
124 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.519481 0.942857
125 BGC BGC BGC XYS GAL 0.519481 0.942857
126 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.519481 0.942857
127 BGC BGC BGC XYS BGC BGC 0.519481 0.942857
128 NGA GAL BGC 0.513889 0.733333
129 ABD 0.512821 0.75
130 BMA MAN 0.508197 0.914286
131 MAL EDO 0.507937 0.942857
132 GAL GAL SO4 0.507463 0.702128
133 GLC GAL NAG GAL FUC A2G 0.5 0.673469
134 GAL NDG 0.5 0.733333
135 A2G GAL NAG FUC GAL GLC 0.5 0.673469
136 NLC 0.5 0.733333
137 NDG GAL 0.5 0.733333
138 GLC GLC FRU 0.5 0.868421
139 GAL BGC BGC XYS 0.5 0.942857
140 MAN MAN MAN BMA MAN 0.493333 1
141 MAN BMA MAN MAN MAN 0.492958 1
142 M5S 0.492958 1
143 MVP 0.492308 0.733333
144 DEL 0.492063 0.970588
145 GLC G6D ACI GLC 0.487805 0.785714
146 GLC ACI G6D BGC 0.487805 0.785714
147 GLC ACI GLD GLC 0.487805 0.785714
148 GLC G6D ADH GLC 0.487805 0.785714
149 BGC BGC XYS BGC 0.486842 0.942857
150 NAG GAL NAG 0.486842 0.6875
151 GLC GLC XYP 0.485714 1
152 MAN MAN BMA 0.484375 1
153 FUC BGC GAL NAG GAL 0.482759 0.717391
154 NAG BMA MAN MAN MAN MAN 0.481928 0.733333
155 TRE 0.480769 1
156 G2F BGC BGC BGC BGC BGC 0.478261 0.868421
157 GLA GAL BGC 5VQ 0.477612 0.891892
158 NAG NAG BMA MAN 0.47619 0.634615
159 BGC BGC BGC XYS BGC XYS GAL 0.47619 0.942857
160 GAL BGC BGC BGC XYS BGC XYS 0.47619 0.942857
161 CGC 0.469697 0.941176
162 BGC BGC XYS BGC XYS BGC XYS 0.468354 0.942857
163 BGC BGC BGC XYS BGC XYS XYS 0.468354 0.942857
164 GLC BGC BGC XYS BGC XYS XYS 0.468354 0.942857
165 GLA MBG 0.466667 0.942857
166 GAL GAL GLC EMB MEC 0.465909 0.622642
167 GLC ACI GLD GAL 0.465116 0.733333
168 GLC GLC G6D ACI GLC GLC GLC 0.465116 0.785714
169 GLC ACI G6D GLC 0.465116 0.733333
170 GLC BGC BGC BGC XYS BGC XYS XYS 0.457831 0.916667
171 GLA GAL GLC NBU 0.457143 0.846154
172 MAN MMA MAN 0.457143 0.942857
173 FUC BGC GAL 0.457143 0.970588
174 GLC GLC GLC GLC 0.457143 1
175 4MU MAN MAN 0.45679 0.767442
176 BGC BGC ZZ1 0.45679 0.767442
177 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.454545 0.942857
178 GLC BGC BGC XYS BGC XYS XYS GAL 0.454545 0.942857
179 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.454545 0.942857
180 GLC AGL GLC HMC 0.454545 0.717391
181 GAL BGC BGC BGC XYS XYS 0.454545 0.942857
182 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.454545 0.942857
183 GLA MAN RAM ABE GLA MAN RAM ABE 0.450549 0.868421
184 GLA MAN RAM TYV GLA MAN RAM TYV 0.450549 0.868421
185 NAG NAG BMA MAN MAN 0.449438 0.6875
186 MAN MAN NAG MAN NAG 0.449438 0.6875
187 GAL NAG MAN 0.447368 0.733333
188 OPM MAN MAN 0.447368 0.804878
189 MAN NAG GAL 0.447368 0.733333
190 DMU 0.444444 0.785714
191 ARE 0.444444 0.733333
192 OXZ BGC BGC 0.444444 0.6875
193 G2I 0.444444 0.767442
194 GLC GLC DAF BGC 0.444444 0.733333
195 UMQ 0.444444 0.785714
196 GLC GLC AGL HMC GLC 0.444444 0.733333
197 GLC GLC ACI G6D GLC GLC 0.444444 0.733333
198 LMU 0.444444 0.785714
199 AAO 0.444444 0.733333
200 G3I 0.444444 0.767442
201 LMT 0.444444 0.785714
202 ACR GLC GLC GLC 0.444444 0.733333
203 GTM BGC BGC 0.44 0.868421
204 GLC GLC GLC G6D ADH GLC 0.43956 0.6875
205 SOR GLC GLC 0.438356 0.970588
206 DOM 0.4375 0.942857
207 A2G GAL BGC FUC 0.436782 0.717391
208 8VZ 0.434783 0.673469
209 GAL A2G 0.434783 0.733333
210 GAL NGA 0.434783 0.733333
211 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.434783 0.733333
212 A2G GAL 0.434783 0.733333
213 FMO 0.432836 0.868421
214 GLC GLC XYS 0.432432 0.970588
215 BGC BGC G2F SHG 0.43038 0.846154
216 FUC BGC GAL NAG 0.430233 0.717391
217 BGC SGC BGC SGC BGC SGC BGC SGC 0.428571 0.916667
218 TM6 0.428571 0.916667
219 SOR GLC GLC GLC 0.426667 0.970588
220 LAG 0.426667 0.6
221 6UZ 0.426667 0.846154
222 BMA NGT MAN MAN 0.425287 0.66
223 GAL BGC NAG GAL 0.425 0.733333
224 DAF BGC 0.425 0.785714
225 DAF GLC 0.425 0.785714
226 NOY BGC 0.424242 0.75
227 5QP 0.424242 0.885714
228 GLO GLC GLC 0.423077 0.942857
229 GLA MAN RAM RAM ABE MAN GLA 0.42268 0.868421
230 FUC GAL GLA 0.422535 0.970588
231 GLA GLA FUC 0.422535 0.970588
232 GLA GAL FUC 0.422535 0.970588
233 GAL GAL FUC 0.422535 0.970588
234 FUC GLA GLA 0.422535 0.970588
235 RZM 0.421875 0.688889
236 NAG MAN GAL BMA NDG MAN NAG GAL 0.421053 0.673469
237 MAN BMA NAG NAG MAN NAG GAL GAL 0.421053 0.673469
238 10M 0.421053 0.733333
239 NAG MAN MAN MAN NAG GAL NAG GAL 0.421053 0.673469
240 NAG MAN GAL BMA NAG MAN NAG GAL 0.421053 0.673469
241 MAN MAN MAN BMA MAN MAN MAN 0.418605 0.942857
242 SIA GAL NAG GAL BGC 0.418182 0.622642
243 SIA GAL NAG GAL GLC 0.418182 0.622642
244 BGC GAL NAG SIA GAL 0.418182 0.622642
245 MAN MNM 0.41791 0.75
246 BGC BGC SGC MGL 0.417722 0.868421
247 MGL SGC GLC GLC 0.417722 0.868421
248 GAC 0.416667 0.767442
249 DAF BGC GLC 0.416667 0.785714
250 ACI GLD GLC GAL 0.416667 0.785714
251 NAG BMA 0.416667 0.653061
252 DAF GLC GLC 0.416667 0.785714
253 TXT 0.416667 0.767442
254 NPJ 0.415584 0.622642
255 WZ3 0.415584 0.916667
256 GAL MGC 0.414286 0.702128
257 GLO GLC GLC GLC 0.4125 0.942857
258 GLC DMJ 0.411765 0.727273
259 NOJ GLC 0.411765 0.727273
260 SLT 0.410526 0.673469
261 M5G 0.41 0.6875
262 3SA 0.409639 0.733333
263 LSE 0.407895 0.6875
264 MLB 0.40625 1
265 GLA BGC 0.40625 1
266 GLA GLC 0.40625 1
267 BGC GLA 0.40625 1
268 GAL GAL 0.40625 1
269 GLA BMA 0.40625 1
270 LAK 0.40625 1
271 BMA GLA 0.40625 1
272 MAN BMA 0.40625 1
273 ABL 0.405797 0.702128
274 RCB 0.405063 0.622642
275 4MU BGC BGC 0.404762 0.767442
276 GLC GLC GLC PO4 SGC GLC 0.404494 0.673469
277 BMA FRU 0.402985 0.842105
278 FRU GAL 0.402985 0.842105
279 ACR 0.402299 0.733333
280 QPS 0.402299 0.733333
281 GAL BGC SIA 0.402062 0.66
282 GLA GLC SIA 0.402062 0.66
283 SIA GAL GLC 0.402062 0.66
284 BGC GAL SIA 0.402062 0.66
285 SIA GAL BGC 0.402062 0.66
286 BGC SIA GAL 0.402062 0.66
287 SIA BGC GAL 0.402062 0.66
288 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.401961 0.6875
289 GAL NGA GAL BGC SIA 0.4 0.634615
290 SIA GAL BGC NGA GAL 0.4 0.634615
291 GAL NAG GAL FUC 0.4 0.717391
292 4MU BGC BGC BGC BGC 0.4 0.767442
293 BGC GAL SIA NGA GAL 0.4 0.634615
294 NAG MAN BMA NDG MAN NAG GAL 0.4 0.673469
295 GLA NAG GAL FUC 0.4 0.717391
296 GAL NGA SIA GAL BGC 0.4 0.634615
297 QV4 0.4 0.733333
298 CM5 0.4 0.891892
Ligand no: 2; Ligand: GLA GAL GLC; Similar ligands found: 333
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA GAL GLC 1 1
2 GLC GAL GAL 1 1
3 MAN MAN BMA BMA BMA BMA 1 1
4 CEX 1 1
5 MAN BMA BMA 1 1
6 CT3 1 1
7 MTT 1 1
8 BGC GLC GLC GLC 1 1
9 BGC BGC BGC GLC 1 1
10 GLC BGC GLC 1 1
11 CE8 1 1
12 MLR 1 1
13 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
14 GAL GAL GAL 1 1
15 BGC GLC GLC GLC GLC GLC GLC 1 1
16 MT7 1 1
17 GLC BGC BGC 1 1
18 CEY 1 1
19 BMA BMA BMA 1 1
20 GLC BGC BGC BGC BGC BGC 1 1
21 MAN BMA BMA BMA BMA 1 1
22 GLC GLC BGC GLC GLC GLC GLC 1 1
23 B4G 1 1
24 BGC GLC GLC 1 1
25 GLC GLC BGC 1 1
26 GLC GLC GLC GLC GLC GLC GLC 1 1
27 DXI 1 1
28 GLC BGC BGC BGC BGC 1 1
29 GLC GLC GLC GLC GLC GLC GLC GLC 1 1
30 GLC GLC GLC GLC GLC 1 1
31 CTT 1 1
32 BMA BMA BMA BMA BMA 1 1
33 BMA BMA BMA BMA BMA BMA 1 1
34 BGC GLC GLC GLC GLC 1 1
35 BMA MAN BMA 1 1
36 CE5 1 1
37 CTR 1 1
38 CE6 1 1
39 BGC BGC BGC BGC BGC BGC 1 1
40 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
41 BMA BMA BMA BMA BMA BMA MAN 0.916667 0.970588
42 MAN BMA BMA BMA BMA BMA 0.916667 0.970588
43 BGC BMA 0.909091 1
44 LBT 0.909091 1
45 LAT 0.909091 1
46 GLC BGC 0.909091 1
47 GAL GLC 0.909091 1
48 BGC GAL 0.909091 1
49 MAB 0.909091 1
50 GLA GLA 0.909091 1
51 BMA GAL 0.909091 1
52 B2G 0.909091 1
53 N9S 0.909091 1
54 BGC GLC 0.909091 1
55 CBK 0.909091 1
56 GLA GAL 0.909091 1
57 BMA BMA 0.909091 1
58 GLC GAL 0.909091 1
59 CBI 0.909091 1
60 GAL BGC 0.909091 1
61 MAL MAL 0.909091 0.970588
62 MAL 0.909091 1
63 BGC BGC BGC BGC 0.830189 1
64 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
65 LAT GLA 0.765957 1
66 BMA BMA GLA BMA BMA 0.758621 1
67 GLA GAL GAL 0.754717 1
68 GLA GAL BGC 0.754717 1
69 GLC GLC GLC BGC 0.741379 1
70 BGC BGC GLC 0.735849 1
71 GLC GLC GLC GLC GLC GLC 0.677966 1
72 DR5 0.653846 0.942857
73 MMA MAN 0.653846 0.942857
74 NGA GAL BGC 0.650794 0.733333
75 GLA EGA 0.648148 0.942857
76 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
77 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
78 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
79 ABD 0.637681 0.75
80 GAL NGA GLA BGC GAL 0.628571 0.733333
81 GLC GLC XYP 0.622951 1
82 GLA GAL BGC 5VQ 0.62069 0.891892
83 GLC GLC BGC XYS BGC XYS 0.617647 0.942857
84 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
85 BGC BGC XYS BGC 0.61194 0.942857
86 MAL EDO 0.607143 0.942857
87 U63 0.6 0.891892
88 BGC BGC BGC XYS GAL 0.6 0.942857
89 NGA GLA GAL BGC 0.591549 0.733333
90 GLA GAL GLC NBU 0.590164 0.846154
91 M3M 0.584906 1
92 MAN GLC 0.584906 1
93 LB2 0.584906 1
94 GLC GAL NAG GAL 0.577465 0.733333
95 BGC GLA GAL FUC 0.573529 0.970588
96 OXZ BGC BGC 0.571429 0.6875
97 GAL FUC 0.571429 0.941176
98 GAL NAG GAL BGC 0.571429 0.733333
99 G2I 0.571429 0.767442
100 BGC GAL FUC 0.571429 0.970588
101 BMA BMA MAN 0.571429 0.970588
102 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.785714
103 GLC GAL FUC 0.571429 0.970588
104 G3I 0.571429 0.767442
105 FUC LAT 0.571429 0.970588
106 BGC GAL NAG GAL 0.571429 0.733333
107 LAT FUC 0.571429 0.970588
108 FUC GAL GLC 0.571429 0.970588
109 LAT NAG GAL 0.571429 0.733333
110 2M4 0.566038 1
111 MAN MAN 0.566038 1
112 BGC BGC 0.566038 1
113 SGA BGC 0.559322 0.702128
114 GLC GLC XYS 0.553846 0.970588
115 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
116 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
117 SOR GLC GLC GLC 0.545455 0.970588
118 LAG 0.545455 0.6
119 ACR GLC GLC GLC 0.54321 0.733333
120 ARE 0.54321 0.733333
121 GLC GLC DAF BGC 0.54321 0.733333
122 GLC GLC ACI G6D GLC GLC 0.54321 0.733333
123 GLC GLC AGL HMC GLC 0.54321 0.733333
124 AAO 0.54321 0.733333
125 BGC BGC G2F SHG 0.542857 0.846154
126 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
127 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
128 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
129 NLC 0.540984 0.733333
130 5GO 0.540984 0.66
131 GAL NDG 0.540984 0.733333
132 NDG GAL 0.540984 0.733333
133 GLC GLC GLC G6D ADH GLC 0.536585 0.6875
134 GLC GLC FRU 0.536232 0.868421
135 GAL BGC BGC XYS 0.536232 0.942857
136 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
137 GLC BGC BGC BGC 0.534483 1
138 DEL 0.534483 0.970588
139 BGC BGC BGC 0.534483 1
140 BGC BGC BGC BGC BGC 0.534483 1
141 BGC BGC BGC GLC BGC BGC 0.534483 1
142 BGC BGC BGC ASO BGC BGC ASO 0.534483 1
143 MVP 0.533333 0.733333
144 TRE 0.531915 1
145 GLC BGC BGC BGC XYS BGC XYS XYS 0.526316 0.916667
146 BMA MAN 0.526316 0.914286
147 BMA MAN MAN 0.52459 1
148 DMU 0.523077 0.785714
149 LMT 0.523077 0.785714
150 LMU 0.523077 0.785714
151 UMQ 0.523077 0.785714
152 NAG GAL BGC 0.521127 0.733333
153 GLC ACI GLD GLC 0.519481 0.785714
154 GLC G6D ACI GLC 0.519481 0.785714
155 GLC G6D ADH GLC 0.519481 0.785714
156 GLC ACI G6D BGC 0.519481 0.785714
157 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
158 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
159 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
160 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
161 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
162 FUC BGC GAL 0.515625 0.970588
163 SOR GLC GLC 0.515152 0.970588
164 RCB 0.514286 0.622642
165 GAL BGC NAG GAL 0.513889 0.733333
166 GAL GAL GLC EMB MEC 0.512195 0.622642
167 GLA MBG 0.509091 0.942857
168 6UZ 0.5 0.846154
169 GAC 0.5 0.767442
170 ACI GLD GLC GAL 0.5 0.785714
171 GLC AGL GLC HMC 0.5 0.717391
172 GAL GAL SO4 0.5 0.702128
173 GLO GLC GLC GLC 0.5 0.942857
174 DAF GLC GLC 0.5 0.785714
175 TXT 0.5 0.767442
176 MAN MAN BMA 0.5 1
177 DAF BGC GLC 0.5 0.785714
178 GLC GLC GLC PO4 SGC GLC 0.5 0.673469
179 GLC ACI GLD GAL 0.493827 0.733333
180 QV4 0.493827 0.733333
181 GLC ACI G6D GLC 0.493827 0.733333
182 NPJ 0.485714 0.622642
183 ACR 0.481013 0.733333
184 QPS 0.481013 0.733333
185 4MU BGC BGC BGC BGC 0.480519 0.767442
186 GAL NAG MAN 0.478873 0.733333
187 MAN NAG GAL 0.478873 0.733333
188 DOM 0.474576 0.942857
189 GLO GLC GLC 0.472222 0.942857
190 MAN BMA NAG 0.471429 0.733333
191 10M 0.471429 0.733333
192 GLA GAL NAG 0.471429 0.733333
193 NAG GAL GAL 0.471429 0.733333
194 8VZ 0.46875 0.673469
195 ACR GLC 0.468354 0.733333
196 ACR GLC GLC GLC GLC 0.468354 0.733333
197 FMO 0.467742 0.868421
198 4MU BGC BGC 0.467532 0.767442
199 MGL SGC GLC GLC 0.465753 0.868421
200 CM5 0.465753 0.891892
201 BGC BGC SGC MGL 0.465753 0.868421
202 NAG GAL GAL NAG GAL 0.460526 0.6875
203 CGC 0.460317 0.941176
204 MA4 0.459459 0.891892
205 5QP 0.459016 0.885714
206 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.75
207 ACI G6D GLC ACI G6D BGC 0.457831 0.75
208 ACI GLD GLC ACI G6D BGC 0.457831 0.75
209 AC1 GLC AC1 BGC 0.457831 0.75
210 DAF GLC DAF GLC GLC 0.457831 0.75
211 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.75
212 GAL MBG 0.457627 0.942857
213 RZM 0.457627 0.688889
214 M13 0.457627 0.942857
215 MDM 0.457627 0.942857
216 LSE 0.457143 0.6875
217 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
218 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.680851
219 MAN MNM 0.451613 0.75
220 GTM BGC BGC 0.450704 0.868421
221 MAN MAN MAN MAN 0.449275 1
222 MAN MAN BMA MAN 0.449275 1
223 ACG 0.448276 0.695652
224 GLC GLC GLC GLC 0.447761 1
225 NAG BMA 0.447761 0.653061
226 FUC GAL NAG GAL BGC 0.447059 0.717391
227 GAL A2G 0.446154 0.733333
228 GAL NGA 0.446154 0.733333
229 A2G GAL 0.446154 0.733333
230 NOJ GLC 0.444444 0.727273
231 MAN BMA MAN MAN MAN 0.442857 1
232 M5S 0.442857 1
233 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
234 NAG GAL GAL NAG 0.441558 0.6875
235 MAN MAN MAN GLC 0.441176 1
236 GLA GLC 0.440678 1
237 LAK 0.440678 1
238 MLB 0.440678 1
239 BMA GLA 0.440678 1
240 GLA BMA 0.440678 1
241 BGC GLA 0.440678 1
242 MAN BMA 0.440678 1
243 GLA BGC 0.440678 1
244 GAL GAL 0.440678 1
245 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
246 TM6 0.438356 0.916667
247 ABL 0.4375 0.702128
248 BMA FRU 0.435484 0.842105
249 FRU GAL 0.435484 0.842105
250 NOY BGC 0.435484 0.75
251 DAF GLC 0.434211 0.785714
252 DAF BGC 0.434211 0.785714
253 FUC GAL GLA 0.432836 0.970588
254 FUC GLA GLA 0.432836 0.970588
255 GAL GAL FUC 0.432836 0.970588
256 GLA GLA FUC 0.432836 0.970588
257 GLA GAL FUC 0.432836 0.970588
258 A2G GAL BGC FUC 0.428571 0.717391
259 BGC OXZ 0.428571 0.666667
260 ISX 0.428571 0.761905
261 BMA IFM 0.428571 0.744186
262 IFM BGC 0.428571 0.744186
263 VAM 0.428571 0.868421
264 9MR 0.428571 0.744186
265 IFM BMA 0.428571 0.744186
266 GLF B8D 0.428571 0.775
267 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
268 7SA 0.426966 0.702128
269 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
270 MAN MAN MAN BMA MAN 0.426667 1
271 GLC GLC GLC 0.42623 1
272 GLC GLC GLC GLC BGC 0.42623 1
273 GLC GLC GLC GLC GLC BGC 0.42623 1
274 MAN MAN MAN 0.42623 1
275 GLC GLC XYS XYS 0.422535 0.914286
276 GLC DMJ 0.421875 0.727273
277 BMA BMA BMA BMA GLA BMA GLA 0.420455 0.846154
278 GCS GCS 0.419355 0.804878
279 PA1 GCS 0.419355 0.804878
280 3SA 0.417722 0.733333
281 HMC AGL GLC 0.417722 0.717391
282 BGC 0.416667 0.848485
283 GLC 0.416667 0.848485
284 GLA 0.416667 0.848485
285 XZZ BGC BGC 0.416667 0.702128
286 6SA 0.416667 0.733333
287 GIV 0.416667 0.848485
288 GXL 0.416667 0.848485
289 BMA 0.416667 0.848485
290 ALL 0.416667 0.848485
291 WOO 0.416667 0.848485
292 MAN 0.416667 0.848485
293 GAL 0.416667 0.848485
294 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.702128
295 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.702128
296 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.702128
297 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.702128
298 GAL NAG GAL 0.415584 0.702128
299 GCS GCS GCS GCS GCS GCS 0.415385 0.804878
300 GCS GCS GCS 0.415385 0.804878
301 GCS GCS GCS GCS GCS 0.415385 0.804878
302 P3M 0.414286 0.767442
303 MAN DGO 0.412698 0.914286
304 NAG NDG BMA 0.410256 0.634615
305 NAG NAG BMA 0.410256 0.634615
306 T6P 0.409836 0.767442
307 NAG MAN GAL MAN MAN NAG GAL 0.409091 0.6875
308 FUC BGC GAL NAG GAL 0.409091 0.717391
309 AMG 0.403846 0.857143
310 MBG 0.403846 0.857143
311 GYP 0.403846 0.857143
312 MMA 0.403846 0.857143
313 MAN 7D1 0.403226 0.888889
314 GAL MGC 0.402985 0.702128
315 GAL NGA A2G 0.402778 0.673469
316 MGL SGC BGC BGC 0.402299 0.622642
317 AGL GLC HMC AGL GLC BGC 0.402174 0.680851
318 FUC NDG GAL 0.4 0.717391
319 BGC BGC XYS BGC XYS GAL 0.4 0.916667
320 A2G GAL NAG FUC GAL GLC 0.4 0.673469
321 MBG A2G 0.4 0.702128
322 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.4 0.916667
323 GLC GAL NAG GAL FUC A2G 0.4 0.673469
324 AHR 0.4 0.742857
325 FUB 0.4 0.742857
326 A2G MBG 0.4 0.702128
327 RIB 0.4 0.742857
328 GAL NAG FUC 0.4 0.717391
329 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.4 0.916667
330 GAL NDG FUC 0.4 0.717391
331 32O 0.4 0.742857
332 FUC NAG GAL 0.4 0.717391
333 Z6J 0.4 0.742857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ywa.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ywa.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ywa.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ywa.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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