Receptor
PDB id Resolution Class Description Source Keywords
5mih 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LECTIN LECA FROM PSEUDOMONAS AERUGI COMPLEX WITH A PHENYL-EPOXY-GALACTOPYRANOSIDE PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 LECTIN GALACTOSE BINDING PROTEIN COVALENT LECTIN INHIBITIOBINDING PROTEIN
Ref.: COVALENT LECTIN INHIBITION AND APPLICATION IN BACTE BIOFILM IMAGING. ANGEW. CHEM. INT. ED. ENGL. V. 56 16559 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7NU C:201;
B:201;
A:201;
D:201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 64 uM
268.263 C13 H16 O6 c1ccc...
CA A:200;
B:200;
C:200;
D:200;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
ETE C:202;
 Invalid;
 none;
 submit data
208.252 C9 H20 O5 COCCO...
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: 7NU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7NU 1 1
2 56N 0.5 0.810811
Similar Ligands (3D)
Ligand no: 1; Ligand: 7NU; Similar ligands found: 172
No: Ligand Similarity coefficient
1 FYJ 0.9248
2 GAT 0.9212
3 8HH 0.9202
4 4GP 0.9176
5 GAL PHB 0.9164
6 RGG 0.9151
7 AQ1 0.9084
8 6NZ 0.9084
9 553 0.9068
10 ABJ 0.9067
11 F9W 0.9051
12 HKK 0.9018
13 EVO 0.9014
14 25O 0.9012
15 78P 0.9011
16 CR1 0.9010
17 AB3 0.9009
18 ELH 0.9001
19 7VF 0.8996
20 P9I 0.8979
21 V2Z 0.8974
22 CMU 0.8965
23 32V 0.8964
24 KDN 0.8945
25 AZY 0.8944
26 2LX 0.8943
27 DXK 0.8939
28 CP6 0.8933
29 A04 0.8933
30 KFN 0.8932
31 GI1 0.8932
32 147 0.8931
33 H35 0.8930
34 3AK 0.8929
35 DIF 0.8922
36 TH4 0.8915
37 AKD 0.8914
38 IPT 0.8914
39 5DN 0.8911
40 FNA 0.8909
41 MVJ 0.8899
42 SA0 0.8892
43 4Y2 0.8890
44 YEX 0.8890
45 CFK 0.8889
46 5E1 0.8875
47 7ZL 0.8870
48 GAL NPO 0.8865
49 JAK 0.8859
50 0H5 0.8858
51 NTF 0.8856
52 AYS 0.8856
53 145 0.8853
54 BJ4 0.8852
55 2NJ 0.8850
56 UI2 0.8849
57 JAA 0.8842
58 U19 0.8839
59 3WJ 0.8836
60 IK1 0.8834
61 L3L 0.8828
62 KWB 0.8819
63 PD6 0.8818
64 AUY 0.8818
65 S0K 0.8813
66 AJD 0.8813
67 OSB 0.8812
68 VGG 0.8808
69 ET0 0.8806
70 2AN 0.8805
71 GT1 0.8800
72 RB1 0.8799
73 AED 0.8798
74 LI4 0.8797
75 5E4 0.8795
76 QZ8 0.8794
77 ZO0 0.8794
78 7D0 0.8792
79 K65 0.8786
80 TQU 0.8786
81 HA6 0.8785
82 6XC 0.8781
83 RUG 0.8781
84 MHD GAL 0.8779
85 NW1 0.8777
86 ALH 0.8775
87 3D8 0.8765
88 TCW 0.8764
89 ZRL 0.8758
90 6TJ 0.8756
91 MBP 0.8749
92 9RM 0.8746
93 ID8 0.8745
94 5NN 0.8744
95 7L4 0.8742
96 4XY 0.8739
97 4P8 0.8739
98 5P3 0.8737
99 RK4 0.8737
100 B4L 0.8736
101 IFM BGC 0.8735
102 3GX 0.8734
103 6PB 0.8733
104 4GU 0.8731
105 12R 0.8726
106 TLF 0.8721
107 N88 0.8715
108 5E2 0.8712
109 4K2 0.8708
110 LQG 0.8705
111 SQM 0.8705
112 LJ4 0.8698
113 ALA PHE 0.8695
114 QC1 0.8695
115 6J3 0.8690
116 XYP GCU 0.8681
117 NOS 0.8679
118 SGW 0.8678
119 PLP 0.8676
120 DKX 0.8676
121 697 0.8675
122 ML1 0.8675
123 AC2 0.8674
124 3Y7 0.8672
125 DKZ 0.8672
126 XZ8 0.8670
127 NU3 0.8664
128 Z16 0.8662
129 0Q2 0.8659
130 77X 0.8656
131 VAR 0.8653
132 VJJ 0.8651
133 NFK 0.8648
134 LHY 0.8647
135 Q5M 0.8643
136 FUZ 0.8643
137 PNJ 0.8641
138 5E5 0.8641
139 GLY PHE 0.8640
140 ACE PHE 0.8640
141 IRG 0.8639
142 NPL 0.8637
143 SFF 0.8636
144 ZYW 0.8635
145 GI4 0.8627
146 KF5 0.8619
147 G6P 0.8614
148 PW1 0.8613
149 ADN 0.8611
150 K10 0.8610
151 NBG 0.8606
152 CJB 0.8605
153 GDK 0.8604
154 1FL 0.8602
155 WY1 0.8600
156 ZIP 0.8599
157 R9G 0.8597
158 PNW 0.8597
159 RME 0.8588
160 B4O 0.8586
161 FER 0.8585
162 IMK 0.8580
163 WA2 0.8571
164 FMB 0.8566
165 2T4 0.8566
166 A4V 0.8562
167 CG8 0.8550
168 2FD 0.8545
169 2GE 0.8544
170 KHP 0.8539
171 108 0.8538
172 M6D 0.8525
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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