Receptor
PDB id Resolution Class Description Source Keywords
6q77 2 Å NON-ENZYME: BINDING STRUCTURE OF FUCOSYLATED D-ANTIMICROBIAL PEPTIDE SB12 IN COM THE FUCOSE-BINDING LECTIN PA-IIL AT 2.002 ANGSTROM RESOLUTI PSEUDOMONAS AERUGINOSA ANTIMICROBIAL LECTIN COMPLEX ANTIBIOTIC
Ref.: X-RAY CRYSTAL STRUCTURES OF SHORT ANTIMICROBIAL PEP PSEUDOMONAS AERUGINOSA LECTIN B COMPLEXES. ACS CHEM.BIOL. V. 14 758 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DLE DLY DAL DLE DLY DLY DLE DAL ZDC B:2;
 Valid;
 Atoms found LESS than expected: % Diff = 0.107;
 submit data
959.197 n/a O=C(N...
CA A:203;
A:202;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JDU 1.5 Å NON-ENZYME: BINDING MUTANT (G24N) OF PSEUDOMONAS AERUGINOSA LECTIN II (PA-IIL) C WITH METHYL-A-L-FUCOPYRANOSIDE PSEUDOMONAS AERUGINOSA LECTIN GLYCOMIMETIC CYSTIC FIBROSIS
Ref.: ENGINEERING OF PA-IIL LECTIN FROM PSEUDOMONAS AERUG UNRAVELLING THE ROLE OF THE SPECIFICITY LOOP FOR SU PREFERENCE. BMC STRUCT.BIOL. V. 7 36 2007
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.000000064 M 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
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.000000064 M 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 NAG TA5 FUC n/a n/a
9 5A3O Kd = 18.5 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 NDG GAL FUC 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 - NAG FUC 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 BGC FUC GAL NAG n/a n/a
20 1OUR - MAN C6 H12 O6 C([C@@H]1[....
21 2JDK Kd = 0.000000064 M NAG T45 FUC 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 322 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.000000064 M 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 NAG TA5 FUC n/a n/a
9 5A3O Kd = 18.5 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 NDG GAL FUC 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 - NAG FUC 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 BGC FUC GAL NAG n/a n/a
20 1OUR - MAN C6 H12 O6 C([C@@H]1[....
21 2JDK Kd = 0.000000064 M NAG T45 FUC 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 (2D)
Ligand no: 1; Ligand: DLE DLY DAL DLE DLY DLY DLE DAL ZDC; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 DLE DLY DAL DLE DLY DLY DLE DAL ZDC 1 1
2 DLY DTY DLY DLY DAL DLE ZDC 0.712871 0.915254
3 LYS ALA ALA LYS ALA CYS NH2 ZDC 0.623762 0.898305
4 GLY LEU TYR ALA SER LYS LEU ALA 0.513514 0.830508
5 ALA LYS ALA ALA 0.5 0.625
6 ALA LYS ALA SER GLN ALA ALA 0.466019 0.719298
7 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.458333 0.754386
8 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.45082 0.816667
9 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.44 0.719298
10 ALA LYS ALA ILE ALA 0.435644 0.631579
11 HIS GLU GLU LEU ALA LYS LEU 0.409524 0.684211
12 ALA HIS ALA LYS ALA 0.405405 0.619048
Similar Ligands (3D)
Ligand no: 1; Ligand: DLE DLY DAL DLE DLY DLY DLE DAL ZDC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JDU; Ligand: MFU; 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: 2jdu.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JDU; Ligand: MFU; 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: 2jdu.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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