Receptor
PDB id Resolution Class Description Source Keywords
2JDK 1.1 Å NON-ENZYME: BINDING LECTIN PA-IIL OF P.AERUGINOSA COMPLEXED WITH DISACCHARIDE DERIVATIVE PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA LECTIN GLYCOMIMETIC CYSTIC FIBROSIS
Ref.: X-RAY STRUCTURES AND THERMODYNAMICS OF THE INTERACTION OF PA-IIL FROM PSEUDOMONAS AERUGINOSA WITH DISACCHARIDE DERIVATIVES. CHEMMEDCHEM V. 2 1328 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1116;
A:1117;
B:1118;
B:1119;
C:1116;
C:1117;
D:1118;
D:1119;
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...
FUC A:1115;
Valid;
none;
submit data
164.156 C6 H12 O5 C[C@H...
FUC NAG T45 B:1115;
C:1118;
D:1115;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 290 nM
476.439 n/a O(C(=...
SO4 C:1115;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W8H 1.75 Å NON-ENZYME: BINDING STRUCTURE OF PSEUDOMONAS AERUGINOSA LECTIN II (PA-IIL) COMPLEXED WITH LEWISA TRISACCHARIDE PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN LECTIN SUGAR LEWIS A CYSTIC FIBROS
Ref.: STRUCTURAL BASIS FOR THE INTERACTION BETWEEN HUMAN OLIGOSACCHARIDES AND THE BACTERIAL LECTIN PA-IIL OF PSEUDOMONAS AERUGINOSA. BIOCHEM.J. V. 389 325 2005
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 2JDH Kd = 310 nM FUC NAG TA5 n/a n/a
2 5A3O Kd = 18 uM MMA DH6 n/a n/a
3 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
4 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
5 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
6 1W8H Ka = 47000000000 M^-1 FUC NDG GAL n/a n/a
7 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
8 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
9 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
10 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
11 1W8F Ka = 15600000000 M^-1 FUC BGC GAL n/a n/a
12 1OUR - MAN C6 H12 O6 C([C@@H]1[....
13 2JDK Kd = 290 nM FUC NAG T45 n/a n/a
14 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
15 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
16 1OVP - BDF C6 H12 O6 C1[C@H]([C....
17 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
18 4UT5 - GAL NAG GAL FUC n/a n/a
19 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
20 1OVS - MAN MAN n/a n/a
21 2JDU Kd = 0.19 uM MFU C7 H14 O5 C[C@H]1[C@....
22 2JDM Kd = 3.96 uM MFU C7 H14 O5 C[C@H]1[C@....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2JDH Kd = 310 nM FUC NAG TA5 n/a n/a
2 5A3O Kd = 18 uM MMA DH6 n/a n/a
3 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
4 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
5 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
6 1W8H Ka = 47000000000 M^-1 FUC NDG GAL n/a n/a
7 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
8 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
9 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
10 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
11 1W8F Ka = 15600000000 M^-1 FUC BGC GAL n/a n/a
12 1OUR - MAN C6 H12 O6 C([C@@H]1[....
13 2JDK Kd = 290 nM FUC NAG T45 n/a n/a
14 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
15 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
16 1OVP - BDF C6 H12 O6 C1[C@H]([C....
17 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
18 4UT5 - GAL NAG GAL FUC n/a n/a
19 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
20 1OVS - MAN MAN n/a n/a
21 2JDU Kd = 0.19 uM MFU C7 H14 O5 C[C@H]1[C@....
22 2JDM Kd = 3.96 uM MFU C7 H14 O5 C[C@H]1[C@....
23 2BV4 ic50 = 600 uM MMA C7 H14 O6 CO[C@@H]1[....
24 2BOI ic50 = 48 uM MFU C7 H14 O5 C[C@H]1[C@....
25 1UQX - MMA C7 H14 O6 CO[C@@H]1[....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 2JDH Kd = 310 nM FUC NAG TA5 n/a n/a
2 5A3O Kd = 18 uM MMA DH6 n/a n/a
3 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
4 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
5 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
6 1W8H Ka = 47000000000 M^-1 FUC NDG GAL n/a n/a
7 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
8 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
9 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
10 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
11 1W8F Ka = 15600000000 M^-1 FUC BGC GAL n/a n/a
12 1OUR - MAN C6 H12 O6 C([C@@H]1[....
13 2JDK Kd = 290 nM FUC NAG T45 n/a n/a
14 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
15 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
16 1OVP - BDF C6 H12 O6 C1[C@H]([C....
17 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
18 4UT5 - GAL NAG GAL FUC n/a n/a
19 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
20 1OVS - MAN MAN n/a n/a
21 2JDU Kd = 0.19 uM MFU C7 H14 O5 C[C@H]1[C@....
22 2JDM Kd = 3.96 uM MFU C7 H14 O5 C[C@H]1[C@....
23 2BV4 ic50 = 600 uM MMA C7 H14 O6 CO[C@@H]1[....
24 2BOI ic50 = 48 uM MFU C7 H14 O5 C[C@H]1[C@....
25 1UQX - MMA C7 H14 O6 CO[C@@H]1[....
26 2WR9 Kd = 2.6 uM MAN MAN n/a n/a
27 2VNV Kd = 2.75 uM MMA C7 H14 O6 CO[C@@H]1[....
28 2WRA Kd = 26.9 uM MAN MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUC; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 G6D 1 1
2 XXR 1 1
3 FUL 1 1
4 FUC 1 1
5 RAM 1 1
6 FCA 1 1
7 RM4 1 1
8 FCB 1 1
9 FUF 0.424242 0.846154
Ligand no: 2; Ligand: FUC NAG T45; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 FUC NAG T45 1 1
2 FUC NAG TA5 0.72619 0.955224
3 NAG FUC 0.505882 0.666667
4 MAG FUC GAL 0.442105 0.701493
5 FUC GAL MAG FUC 0.438776 0.701493
6 DR2 0.4375 0.671642
7 FUC GAL NDG 0.4375 0.671642
8 FUC GAL NAG 0.4375 0.671642
9 NDG GAL FUC 0.4375 0.671642
10 FUL GAL NAG 0.4375 0.671642
11 FUC NAG 0.422222 0.656716
12 G4S MAG FUC 0.4 0.628205
Similar Binding Sites (Proteins are less than 50% similar to leader)
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