Receptor
PDB id Resolution Class Description Source Keywords
4LJH 1.45 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA LECTIN LECA COMP 1-METHYL-3-INDOLYL-B-D-GALACTOPYRANOSIDE AT 1.45 A RESOLUTI PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN ADHESIN GLYCOSPHINGOLIPID-ANTIGEN GSPECIFIC GALACTOSIDES LECTIN FOLD GALACTOSE GLYCOSYLATIMEMBRANE
Ref.: CH-PI "T-SHAPE" INTERACTION WITH HISTIDINE EXPLAINS OF AROMATIC GALACTOSIDES TO PSEUDOMONAS AERUGINOSA LECA ACS CHEM.BIOL. V. 8 1925 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MHD GAL B:202;
D:202;
C:202;
A:202;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 19.4 uM
309.318 n/a O(c1c...
CA C:201;
B:201;
D:201;
A: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: MHD GAL; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MHD GAL 1 1
2 SA0 0.5 0.62963
3 56N 0.476923 0.622642
4 3X8 0.430556 0.62963
5 GAT 0.426471 0.631579
6 GAL PHB 0.402778 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: MHD GAL; Similar ligands found: 159
No: Ligand Similarity coefficient
1 GAA 0.9356
2 GLA BEZ 0.9341
3 145 0.9272
4 YIO GAL 0.9241
5 MBG GAL 0.9163
6 BGC GAL 0.9134
7 GAL GLA 0.9082
8 BGC OXZ 0.9054
9 BGC BGC 0.9023
10 GLC GAL 0.9006
11 GAL BGC 0.9004
12 6EN 0.8997
13 IMK 0.8996
14 GLC GLA 0.8994
15 BGC GLA 0.8994
16 9MR 0.8984
17 5P7 0.8969
18 TH1 0.8961
19 GLC GLC 0.8955
20 GLA GAL 0.8952
21 BQZ 0.8950
22 9FN 0.8947
23 QLH 0.8940
24 QRP 0.8935
25 NAB 0.8926
26 147 0.8924
27 BV3 0.8920
28 BV4 0.8920
29 BNY 0.8915
30 BGC Z9D 0.8906
31 LI4 0.8899
32 CJZ 0.8896
33 3Q0 0.8892
34 LU2 0.8880
35 O9Q 0.8877
36 553 0.8869
37 I0D 0.8869
38 BK1 0.8865
39 FLF 0.8860
40 5AV 0.8854
41 F9W 0.8854
42 TWJ SDY 0.8846
43 DMB 0.8843
44 581 0.8838
45 9CE 0.8822
46 97K 0.8819
47 GLA GLA 0.8818
48 LM7 0.8817
49 DS8 0.8814
50 9RM 0.8807
51 7D0 0.8803
52 DSQ 0.8802
53 XTS 0.8802
54 Q11 0.8789
55 BMA GAL 0.8784
56 1V8 0.8782
57 7NU 0.8779
58 MTB 0.8777
59 IXM 0.8776
60 MHB 0.8775
61 7FZ 0.8771
62 20D 0.8766
63 DFL 0.8765
64 BZC 0.8760
65 JNW 0.8760
66 MBY 0.8759
67 IFM BGC 0.8758
68 B4L 0.8755
69 CC6 0.8753
70 AOD 0.8752
71 CQW 0.8749
72 TLF 0.8745
73 205 0.8744
74 M08 0.8741
75 5BX 0.8737
76 XYP XYP 0.8731
77 MYC 0.8728
78 JF8 0.8722
79 38E 0.8721
80 NQ7 0.8720
81 6BK 0.8720
82 4L2 0.8716
83 DIH 0.8716
84 PCQ 0.8716
85 1V1 0.8715
86 JMQ 0.8713
87 NFL 0.8712
88 Z15 0.8710
89 3CA 0.8710
90 XYS XYS 0.8709
91 IMQ 0.8709
92 1Q4 0.8708
93 NOY BGC 0.8704
94 25F 0.8700
95 2QV 0.8698
96 53X 0.8697
97 NKH 0.8695
98 A73 0.8695
99 4GU 0.8693
100 3F4 0.8692
101 NPZ 0.8690
102 IFM BMA 0.8689
103 Z2T 0.8687
104 DTK 0.8687
105 M0Z 0.8686
106 4Y2 0.8685
107 SZ5 0.8684
108 26A 0.8679
109 M3W 0.8678
110 MBG GLA 0.8678
111 ISX 0.8676
112 BMA BGC 0.8676
113 5E4 0.8676
114 ID8 0.8674
115 Z57 0.8674
116 FE5 0.8669
117 7W7 0.8668
118 M0Y 0.8668
119 ARJ 0.8668
120 NU3 0.8660
121 UX0 0.8656
122 GLF B8D 0.8652
123 RGK 0.8647
124 IW6 0.8642
125 SHG BGC 0.8641
126 LZK 0.8637
127 F40 0.8631
128 08C 0.8629
129 AJ4 0.8627
130 VT3 0.8624
131 FNA 0.8622
132 FHI 0.8620
133 U14 0.8619
134 697 0.8609
135 WLH 0.8599
136 6DQ 0.8595
137 AEY 0.8595
138 MAN BMA 0.8594
139 NOJ GLC 0.8594
140 DGO Z61 0.8593
141 NOC 0.8592
142 BGC GLC 0.8589
143 BRY 0.8586
144 FRU GAL 0.8583
145 SGP 0.8581
146 4ZF 0.8579
147 8KW 0.8578
148 AVX 0.8572
149 BXZ 0.8571
150 TW7 GLC 0.8566
151 3WK 0.8555
152 EAJ 0.8554
153 HGH 0.8550
154 E9L 0.8549
155 AQ1 0.8547
156 6QT 0.8545
157 E2N 0.8544
158 SGW 0.8525
159 B2X 0.8524
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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