Receptor
PDB id Resolution Class Description Source Keywords
5D21 1.9 Å NON-ENZYME: BINDING MULTIVALENCY EFFECTS IN GLYCOPEPTIDE DENDRIMER INHIBITORS OF PSEUDOMONAS AERUGINOSA BIOFILMS TARGETING LECTIN LECA PSEUDOMONAS AERUGINOSA LECTIN PSEUDOMONAS MULTIVALENCY ANTIMICROBIAL BIOFILM SBINDING PROTEIN
Ref.: MULTIVALENCY EFFECTS ON PSEUDOMONAS AERUGINOSA BIOF INHIBITION AND DISPERSAL BY GLYCOPEPTIDE DENDRIMERS TARGETING LECTIN LECA. ORG.BIOMOL.CHEM. V. 14 138 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
56N D:202;
C:202;
B:202;
A:902;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
256.252 C12 H16 O6 c1ccc...
CA B:201;
D:201;
A:901;
C:201;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
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 (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 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 - BGC GAL GLA n/a n/a
5 4LKF Kd = 4.3 uM GAL TRP LYS TYR LEU PHB n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 5MIH ic50 = 64 uM 7NU C13 H16 O6 c1ccc(cc1)....
8 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
9 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
10 4LKD Kd = 4.5 uM GAL GLN ARG SER ALA PHB n/a n/a
11 1OKO Ka = 34000 M^-1 GAL C6 H12 O6 C([C@@H]1[....
12 4LKE Kd = 4.3 uM GAL TRP ARG ILE ALA PHB n/a n/a
13 2WYF Kd = 37 uM MBG GLA n/a n/a
14 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
15 6YO3 Kd = 1.11 mM P3K C7 H5 N O2 c1cc(c(c(c....
16 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
17 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
18 4AL9 Kd = 38.8 uM GLC GLA n/a n/a
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 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 - BGC GAL GLA n/a n/a
5 4LKF Kd = 4.3 uM GAL TRP LYS TYR LEU PHB n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 5MIH ic50 = 64 uM 7NU C13 H16 O6 c1ccc(cc1)....
8 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
9 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
10 4LKD Kd = 4.5 uM GAL GLN ARG SER ALA PHB n/a n/a
11 1OKO Ka = 34000 M^-1 GAL C6 H12 O6 C([C@@H]1[....
12 4LKE Kd = 4.3 uM GAL TRP ARG ILE ALA PHB n/a n/a
13 2WYF Kd = 37 uM MBG GLA n/a n/a
14 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
15 6YO3 Kd = 1.11 mM P3K C7 H5 N O2 c1cc(c(c(c....
16 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
17 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
18 4AL9 Kd = 38.8 uM GLC GLA n/a n/a
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 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 - BGC GAL GLA n/a n/a
5 4LKF Kd = 4.3 uM GAL TRP LYS TYR LEU PHB n/a n/a
6 3ZYF Kd = 14.1 uM 147 C12 H15 N O8 c1cc(ccc1[....
7 5MIH ic50 = 64 uM 7NU C13 H16 O6 c1ccc(cc1)....
8 4LK7 Kd = 9.1 uM 04G GAL n/a n/a
9 3ZYH Kd = 51.5 uM G0S LYS PRO LEU NH2 n/a n/a
10 4LKD Kd = 4.5 uM GAL GLN ARG SER ALA PHB n/a n/a
11 1OKO Ka = 34000 M^-1 GAL C6 H12 O6 C([C@@H]1[....
12 4LKE Kd = 4.3 uM GAL TRP ARG ILE ALA PHB n/a n/a
13 2WYF Kd = 37 uM MBG GLA n/a n/a
14 3ZYB Kd = 4.2 uM GAL LYS PRO LEU NH2 PHB n/a n/a
15 6YO3 Kd = 1.11 mM P3K C7 H5 N O2 c1cc(c(c(c....
16 4YW7 Kd = 130 nM 4J0 C44 H68 N12 O24 c1c(nnn1[C....
17 4YW6 - G0P C23 H35 N3 O8 c1cc(ccc1C....
18 4AL9 Kd = 38.8 uM GLC GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 56N; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 56N 1 1
2 3X8 0.74 0.942857
3 GAT 0.6875 0.825
4 GAL PHB 0.634615 0.970588
5 PNA 0.611111 0.647059
6 NBZ GLA 0.611111 0.647059
7 147 0.611111 0.647059
8 GLA NPO 0.611111 0.647059
9 PNW 0.611111 0.647059
10 MBE 0.611111 0.647059
11 PNG 0.611111 0.647059
12 HNW 0.589286 0.916667
13 GLA BEZ 0.568965 0.942857
14 GAA 0.568965 0.634615
15 EJN 0.568965 0.825
16 SA0 0.535714 0.942857
17 AI1 0.5 0.75
18 7NU 0.5 0.810811
19 6GR 0.5 0.916667
20 145 0.491803 0.622642
21 MHD GAL 0.476923 0.622642
22 NGB 0.470588 0.622642
23 NPJ 0.470588 0.622642
24 ZZ1 GAL 0.462687 0.804878
25 RCB 0.457143 0.622642
26 7KP 0.454545 0.942857
27 04G GAL 0.449275 0.75
28 GYP 0.4375 0.805556
29 MMA 0.4375 0.805556
30 MBG 0.4375 0.805556
31 AMG 0.4375 0.805556
32 FYZ 0.432836 0.842105
33 G1P 0.431373 0.697674
34 M1P 0.431373 0.697674
35 XGP 0.431373 0.697674
36 GL1 0.431373 0.697674
37 BQZ 0.423077 0.909091
38 MBG GLA 0.410714 0.789474
39 DZN 0.407895 0.785714
40 XMM 0.405797 0.647059
Similar Ligands (3D)
Ligand no: 1; Ligand: 56N; Similar ligands found: 304
No: Ligand Similarity coefficient
1 FYJ 0.9250
2 CMU 0.9245
3 4GP 0.9228
4 3AK 0.9204
5 2LX 0.9202
6 7ZL 0.9200
7 AZY 0.9174
8 RGG 0.9165
9 V2Z 0.9126
10 AQ1 0.9117
11 CP6 0.9113
12 IPT 0.9100
13 9GP 0.9094
14 CR1 0.9081
15 ELH 0.9071
16 WLH 0.9069
17 KF5 0.9066
18 H35 0.9064
19 FNA 0.9056
20 78P 0.9054
21 3B4 0.9050
22 536 0.9042
23 3WJ 0.9040
24 C4E 0.9036
25 25O 0.9032
26 4GU 0.9031
27 F9W 0.9029
28 AYS 0.9028
29 SQP 0.9028
30 JVQ 0.9025
31 3D8 0.9018
32 KWB 0.9010
33 ABJ 0.9006
34 CMG 0.9005
35 LJ4 0.9001
36 NIY 0.8996
37 5E4 0.8987
38 AKD 0.8987
39 CHQ 0.8978
40 MUK 0.8975
41 ID8 0.8972
42 B4O 0.8972
43 0H5 0.8970
44 G6P 0.8963
45 OSB 0.8958
46 NTF 0.8957
47 8HH 0.8953
48 GI1 0.8948
49 DXK 0.8940
50 2LT 0.8940
51 3Y7 0.8939
52 AJD 0.8929
53 A4V 0.8929
54 MFR 0.8923
55 2NJ 0.8921
56 GAL NPO 0.8916
57 EVO 0.8911
58 FER 0.8909
59 TR4 0.8906
60 553 0.8903
61 6NZ 0.8903
62 RK4 0.8902
63 MXD 0.8895
64 6PB 0.8890
65 5NN 0.8889
66 96R 0.8889
67 DDC 0.8886
68 KFN 0.8885
69 3GX 0.8873
70 57D 0.8871
71 ET0 0.8870
72 0OO 0.8863
73 EAT 0.8863
74 16Z 0.8862
75 12R 0.8861
76 HHV 0.8860
77 3WN 0.8859
78 3WO 0.8859
79 GT1 0.8858
80 M6P 0.8858
81 92O 0.8858
82 AED 0.8855
83 TLF 0.8854
84 3WK 0.8853
85 AX4 0.8852
86 A1Y 0.8852
87 PLP 0.8851
88 QZ8 0.8851
89 LI4 0.8851
90 NYJ 0.8845
91 ZIP 0.8844
92 6XC 0.8843
93 3JC 0.8837
94 RE4 0.8833
95 XYP XIF 0.8833
96 89J 0.8833
97 1ZC 0.8832
98 7L4 0.8829
99 NFK 0.8829
100 H4B 0.8828
101 6J5 0.8827
102 AC2 0.8826
103 M6D 0.8825
104 R9G 0.8824
105 TQU 0.8824
106 CFK 0.8822
107 BBY 0.8820
108 AMR 0.8819
109 TH4 0.8819
110 977 0.8819
111 U19 0.8818
112 6J9 0.8817
113 5JT 0.8816
114 6J3 0.8816
115 TZM 0.8814
116 4K2 0.8814
117 PW1 0.8813
118 9CE 0.8812
119 5E5 0.8812
120 P4L 0.8809
121 M02 0.8808
122 PMP 0.8805
123 ZME 0.8803
124 P9I 0.8803
125 BG6 0.8803
126 4P8 0.8803
127 2GQ 0.8800
128 NPL 0.8799
129 QC1 0.8798
130 L3L 0.8796
131 MBP 0.8792
132 GA2 0.8792
133 HKK 0.8792
134 2AN 0.8790
135 XIF XYP 0.8790
136 ZRL 0.8789
137 4R1 0.8784
138 GZV 0.8783
139 CUH 0.8781
140 848 0.8781
141 CJZ 0.8775
142 ZYW 0.8773
143 AB3 0.8768
144 1V1 0.8767
145 AP6 0.8767
146 FY8 0.8766
147 CUT 0.8764
148 H7S 0.8764
149 TCW 0.8763
150 1FL 0.8763
151 A73 0.8761
152 ADN 0.8759
153 JAK 0.8757
154 PNJ 0.8755
155 ZRK 0.8754
156 ZEZ 0.8753
157 C0Y 0.8753
158 S0I 0.8752
159 KDM 0.8751
160 CL9 0.8747
161 Q5M 0.8742
162 20D 0.8741
163 AUY 0.8740
164 ZSP 0.8740
165 GLP 0.8739
166 AOY 0.8739
167 SXX 0.8737
168 AX8 0.8737
169 5B2 0.8736
170 F40 0.8733
171 MPP 0.8732
172 DIF 0.8732
173 M01 0.8731
174 38E 0.8731
175 CC5 0.8728
176 SFF 0.8727
177 HA6 0.8726
178 A04 0.8726
179 HBI 0.8726
180 2FD 0.8725
181 GNG 0.8724
182 1QV 0.8724
183 KDN 0.8720
184 IFM BGC 0.8718
185 XYS XYP 0.8718
186 LL1 0.8717
187 XTS 0.8714
188 5P3 0.8713
189 QIF 0.8710
190 L21 0.8709
191 5DN 0.8706
192 5AD 0.8706
193 NBG 0.8704
194 6TJ 0.8700
195 DAH 0.8699
196 9F8 0.8699
197 S0G 0.8698
198 VJJ 0.8697
199 697 0.8696
200 5V7 0.8693
201 NQH 0.8687
202 DTR 0.8685
203 ZYV 0.8685
204 GI4 0.8685
205 B23 0.8682
206 M4B 0.8680
207 22L 0.8680
208 FUZ 0.8679
209 SLY 0.8679
210 ONZ 0.8677
211 8UY 0.8676
212 IOP 0.8676
213 LWS 0.8675
214 KHP 0.8674
215 XDL XYP 0.8672
216 B4L 0.8671
217 C0H 0.8671
218 XFE 0.8670
219 TRP 0.8668
220 N88 0.8668
221 BJ4 0.8668
222 H2W 0.8667
223 W8G 0.8666
224 ACE PHE 0.8666
225 A9O 0.8664
226 0SY 0.8663
227 PXP 0.8662
228 MEX 0.8662
229 50Q 0.8659
230 W8L 0.8658
231 F5C 0.8657
232 GI3 0.8657
233 RB1 0.8656
234 CDJ 0.8654
235 VGG 0.8651
236 GLC GAL 0.8651
237 3IP 0.8649
238 H70 0.8649
239 IK1 0.8648
240 UN4 0.8645
241 MMS 0.8643
242 W29 0.8642
243 4L2 0.8641
244 FHI 0.8641
245 XYP XYP 0.8641
246 CBE 0.8640
247 1Q4 0.8637
248 DKZ 0.8637
249 YEX 0.8636
250 42R 0.8634
251 GMP 0.8633
252 XZ8 0.8632
253 BGP 0.8631
254 54X 0.8631
255 IA2 0.8623
256 XYP XDN 0.8623
257 XDN XYP 0.8623
258 YO5 0.8622
259 QUB 0.8620
260 DBQ 0.8618
261 HPT 0.8618
262 BY5 0.8617
263 2SK 0.8617
264 2FA 0.8617
265 NCV 0.8616
266 M3W 0.8616
267 96U 0.8615
268 CUQ 0.8611
269 CGW 0.8606
270 IKY 0.8606
271 UKW 0.8604
272 RNK 0.8603
273 F18 0.8603
274 SRE 0.8602
275 0Q2 0.8596
276 FMC 0.8595
277 3D1 0.8591
278 SX3 0.8590
279 AVX 0.8589
280 6DQ 0.8588
281 CDY 0.8584
282 JMS 0.8584
283 UAY 0.8583
284 EYA 0.8583
285 GLA GLA 0.8579
286 PUR 0.8579
287 KCH 0.8570
288 2QV 0.8568
289 15A 0.8567
290 P0P 0.8558
291 OA1 0.8558
292 GLY PHE 0.8557
293 FMB 0.8557
294 U13 0.8555
295 SNY 0.8551
296 GZ2 0.8548
297 YIO GAL 0.8546
298 B21 0.8545
299 EYM 0.8539
300 H2B 0.8538
301 IMK 0.8532
302 HFT 0.8531
303 O2Y 0.8529
304 ZAS 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YWA; Ligand: 4J9; 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: 4ywa.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YWA; Ligand: 4J9; 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: 4ywa.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found with APoc: 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 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YWA; Ligand: 4J9; Similar sites found with APoc: 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 42 residues
No: Leader PDB Ligand Sequence Similarity
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