Receptor
PDB id Resolution Class Description Source Keywords
3ZDV 1.41 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGI COMPLEX WITH METHYL 6-(2,4,6-TRIMETHYLPHENYLSULFONYLAMIDO)-A LPHA-D-MANNOPYRANOSIDE PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN GLYCOMIMETIC INHIBITOR
Ref.: DISCOVERY OF TWO CLASSES OF POTENT GLYCOMIMETIC INH OF PSEUDOMONAS AERUGINOSA LECB WITH DISTINCT BINDIN ACS CHEM.BIOL. V. 8 1775 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA C:200;
D:200;
A:199;
B:200;
A:200;
C:199;
B:199;
D:199;
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...
SO4 D:204;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
MMA F1A D:201;
A:201;
C:201;
B:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 3.3 uM
375.442 n/a S(=O)...
GOL B:203;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EDO B:1115;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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 (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 544 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 6R35 - FUC NAG GAL n/a n/a
10 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
11 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
12 1W8F Ka = 15600000000 M^-1 FUC BGC GAL n/a n/a
13 1OUR - MAN C6 H12 O6 C([C@@H]1[....
14 2JDK Kd = 290 nM FUC NAG T45 n/a n/a
15 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
16 6S5P - LYS ALA ALA LYS ALA CYS NH2 ZDC n/a n/a
17 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
18 1OVP - BDF C6 H12 O6 C1[C@H]([C....
19 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
20 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 420 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.33 uM FUL 7KT n/a n/a
3 4UT5 - GAL NAG GAL FUC n/a n/a
4 1OVS - MAN MAN n/a n/a
5 2JDU Kd = 0.19 uM MFU C7 H14 O5 C[C@H]1[C@....
6 2JDM Kd = 3.96 uM MFU C7 H14 O5 C[C@H]1[C@....
7 6Q77 - DLE DLY DAL DLE DLY DLY DLE DAL ZDC n/a n/a
8 2JDH Kd = 310 nM FUC NAG TA5 n/a n/a
9 5A3O Kd = 18 uM MMA DH6 n/a n/a
10 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
11 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
12 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
13 1W8H Ka = 47000000000 M^-1 FUC NDG GAL n/a n/a
14 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
15 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
16 6R35 - FUC NAG GAL n/a n/a
17 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
18 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
19 1W8F Ka = 15600000000 M^-1 FUC BGC GAL n/a n/a
20 1OUR - MAN C6 H12 O6 C([C@@H]1[....
21 2JDK Kd = 290 nM FUC NAG T45 n/a n/a
22 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
23 6S5P - LYS ALA ALA LYS ALA CYS NH2 ZDC n/a n/a
24 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
25 1OVP - BDF C6 H12 O6 C1[C@H]([C....
26 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
27 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
28 2BV4 ic50 = 600 uM MMA C7 H14 O6 CO[C@@H]1[....
29 2BOI ic50 = 48 uM MFU C7 H14 O5 C[C@H]1[C@....
30 1UQX - MMA C7 H14 O6 CO[C@@H]1[....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.33 uM FUL 7KT n/a n/a
3 4UT5 - GAL NAG GAL FUC n/a n/a
4 1OVS - MAN MAN n/a n/a
5 2JDU Kd = 0.19 uM MFU C7 H14 O5 C[C@H]1[C@....
6 2JDM Kd = 3.96 uM MFU C7 H14 O5 C[C@H]1[C@....
7 6Q77 - DLE DLY DAL DLE DLY DLY DLE DAL ZDC n/a n/a
8 2JDH Kd = 310 nM FUC NAG TA5 n/a n/a
9 5A3O Kd = 18 uM MMA DH6 n/a n/a
10 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
11 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
12 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
13 1W8H Ka = 47000000000 M^-1 FUC NDG GAL n/a n/a
14 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
15 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
16 6R35 - FUC NAG GAL n/a n/a
17 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
18 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
19 1W8F Ka = 15600000000 M^-1 FUC BGC GAL n/a n/a
20 1OUR - MAN C6 H12 O6 C([C@@H]1[....
21 2JDK Kd = 290 nM FUC NAG T45 n/a n/a
22 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
23 6S5P - LYS ALA ALA LYS ALA CYS NH2 ZDC n/a n/a
24 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
25 1OVP - BDF C6 H12 O6 C1[C@H]([C....
26 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
27 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
28 2BV4 ic50 = 600 uM MMA C7 H14 O6 CO[C@@H]1[....
29 2BOI ic50 = 48 uM MFU C7 H14 O5 C[C@H]1[C@....
30 1UQX - MMA C7 H14 O6 CO[C@@H]1[....
31 2WR9 Kd = 2.6 uM MAN MAN n/a n/a
32 2VNV Kd = 2.75 uM MMA C7 H14 O6 CO[C@@H]1[....
33 2WRA Kd = 26.9 uM MAN MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MMA F1A; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MMA F1A 1 1
2 FUL 7KT 0.639344 0.940298
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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