Receptor
PDB id Resolution Class Description Source Keywords
3zyb 2.29 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF PA-IL LECTIN COMPLEXED WITH GALAG0 AT 2 RESOLUTION PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 SUGAR BINDING PROTEIN ADHESIN GLYCOSPHINGOLIPID-ANTIGEN GSPECIFIC GALACTOSIDES
Ref.: A GLYCOPEPTIDE DENDRIMER INHIBITOR OF THE GALACTOSE LECTIN LECA AND OF PSEUDOMONAS AERUGINOSA BIOFILMS. ANGEW.CHEM.INT.ED.ENGL. V. 50 10631 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:201;
B:201;
C:201;
D:201;
E:201;
F:201;
G:201;
H:201;
 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;
 submit data
40.078 Ca [Ca+2...
GAL LYS PRO LEU NH2 PHB B:202;
F:202;
A:202;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 4.2 uM
639.747 n/a O=C([...
GAL PHB G:202;
E:202;
C:202;
H:202;
D:202;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
284.264 n/a O=Cc1...
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: GAL LYS PRO LEU NH2 PHB; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL LYS PRO LEU NH2 PHB 1 1
2 G0P 0.535088 0.913043
3 GAL TRP LYS TYR LEU PHB 0.461538 0.816901
4 2G0 0.420635 0.871429
5 GLY THR LYS PRO PRO LEU GLU GLU LEU A2G 0.412903 0.915493
Ligand no: 2; Ligand: GAL PHB; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL PHB 1 1
2 GAT 0.686275 0.804878
3 56N 0.634615 0.970588
4 GLA NPO 0.614035 0.634615
5 147 0.614035 0.634615
6 PNA 0.614035 0.634615
7 NBZ GLA 0.614035 0.634615
8 PNW 0.614035 0.634615
9 MBE 0.614035 0.634615
10 PNG 0.614035 0.634615
11 3X8 0.586207 0.916667
12 HNW 0.566667 0.891892
13 EJN 0.548387 0.804878
14 GAA 0.5 0.622642
15 GLA BEZ 0.5 0.971429
16 7KP 0.485294 0.916667
17 NGB 0.478873 0.611111
18 6GR 0.461538 0.944444
19 NPJ 0.458333 0.611111
20 ZZ1 GAL 0.450704 0.829268
21 RCB 0.445946 0.611111
22 SA0 0.444444 0.916667
23 GAL GLN ARG SER ALA PHB 0.440476 0.62963
24 145 0.432836 0.611111
25 GYP 0.423077 0.783784
26 MBG 0.423077 0.783784
27 MMA 0.423077 0.783784
28 AMG 0.423077 0.783784
29 04G GAL 0.418919 0.733333
30 GL1 0.418182 0.681818
31 M1P 0.418182 0.681818
32 G1P 0.418182 0.681818
33 XGP 0.418182 0.681818
34 AI1 0.410256 0.772727
35 MHD GAL 0.402778 0.611111
36 HNV 0.4 0.846154
37 DZN 0.4 0.809524
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL LYS PRO LEU NH2 PHB; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: GAL PHB; Similar ligands found: 112
No: Ligand Similarity coefficient
1 GAL NPO 0.9662
2 PNJ 0.9457
3 C3G 0.9246
4 7NU 0.9164
5 BO1 0.9155
6 NAR 0.9084
7 QC1 0.9068
8 KHP 0.9062
9 CT7 0.9057
10 F0C 0.9040
11 697 0.9027
12 TCW 0.9012
13 6T5 0.8999
14 LI7 0.8999
15 205 0.8966
16 40W 0.8945
17 LVB 0.8923
18 PTQ 0.8915
19 MQ1 0.8887
20 553 0.8884
21 XYP XYP 0.8877
22 BNY 0.8876
23 MRE 0.8874
24 AX4 0.8873
25 EMU 0.8872
26 AUY 0.8871
27 GVI 0.8859
28 338 0.8858
29 TYP 0.8852
30 244 0.8851
31 7ZO 0.8847
32 5YA 0.8840
33 TLF 0.8840
34 JFZ 0.8839
35 MHB 0.8826
36 XYS XYP 0.8819
37 88X 0.8819
38 BXZ 0.8818
39 VT3 0.8804
40 BJ4 0.8801
41 BGC GAL 0.8794
42 IKY 0.8791
43 UKW 0.8790
44 3TI 0.8783
45 3WK 0.8779
46 M01 0.8777
47 1FL 0.8773
48 NW1 0.8772
49 ZEA 0.8767
50 FNA 0.8761
51 AYS 0.8761
52 ELH 0.8760
53 UN4 0.8759
54 XYP XIM 0.8759
55 RGG 0.8754
56 M3W 0.8752
57 3WJ 0.8752
58 97K 0.8748
59 DL6 0.8744
60 50Q 0.8742
61 T98 0.8725
62 F1T 0.8724
63 JFS 0.8721
64 GLC BGC 0.8717
65 U55 0.8717
66 5WW 0.8715
67 SGW 0.8715
68 22M 0.8712
69 4K2 0.8707
70 H35 0.8705
71 25K 0.8700
72 ID8 0.8697
73 8UY 0.8693
74 W8L 0.8689
75 XDL XYP 0.8668
76 E9L 0.8666
77 LI4 0.8659
78 BQZ 0.8656
79 NFG 0.8654
80 H2W 0.8651
81 CDJ 0.8648
82 XDN XYP 0.8646
83 LKS 0.8646
84 XYP XDN 0.8645
85 XYS AZI XYS 0.8643
86 FLF 0.8641
87 A7K 0.8635
88 INI 0.8632
89 121 0.8625
90 8M5 0.8620
91 CWP 0.8617
92 T5J 0.8615
93 67B 0.8612
94 12R 0.8603
95 3GX 0.8601
96 FHI 0.8595
97 BGK 0.8594
98 1V8 0.8592
99 M2E 0.8586
100 A63 0.8580
101 100 0.8577
102 6QX 0.8571
103 5NN 0.8567
104 TQ4 0.8566
105 73E 0.8563
106 6BK 0.8563
107 J90 0.8557
108 6PB 0.8553
109 6MY 0.8548
110 16Z 0.8545
111 B7H 0.8544
112 LEC 0.8531
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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