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Receptor
PDB id Resolution Class Description Source Keywords
5A2I 1.88 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SCFV-SM3 IN COMPLEX WITH APD-SGALNAC-RP MUS MUSCULUS IMMUNE SYSTEM GLYCOPEPTIDES ANTIBODIES MOLECULAR RECOGNITCONFORMATION ANALYSIS FUSION PROTEIN
Ref.: DECIPHERING THE NON-EQUIVALENCE OF SERINE AND THREO GLYCOSYLATION POINTS: IMPLICATIONS FOR MOLECULAR RECOGNITION OF THE TN ANTIGEN BY AN ANTI-MUC1 ANTIB ANGEW.CHEM.INT.ED.ENGL. V. 54 9830 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO H:3113;
H:3108;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ALA PRO ASP SER ARG PRO A2G P:1;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
829.886 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A2J 1.65 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SCFV-SM3 IN COMPLEX WITH THE NAKED PEPTIDE APDTRP MUS MUSCULUS PEPTIDE BINDING PROTEIN GLYCOPEPTIDES ANTIBODIES MOLECULARECOGNITION CONFORMATION ANALYSIS FUSION PROTEIN
Ref.: DECIPHERING THE NON-EQUIVALENCE OF SERINE AND THREO GLYCOSYLATION POINTS: IMPLICATIONS FOR MOLECULAR RECOGNITION OF THE TN ANTIGEN BY AN ANTI-MUC1 ANTIB ANGEW.CHEM.INT.ED.ENGL. V. 54 9830 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
2 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
3 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
4 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
5 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
2 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
3 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
4 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
5 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
4 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
5 5YY4 Kd = 98 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
6 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
7 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
8 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
9 5VF2 - TRE C12 H22 O11 C([C@@H]1[....
10 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
11 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
12 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
13 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
14 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
15 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA PRO ASP SER ARG PRO A2G; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA PRO ASP SER ARG PRO A2G 1 1
2 ALA PRO ASP THR ARG PRO A2G 0.757143 1
3 ALA PRO ASP CYS ARG PRO A2G 0.748201 0.947368
4 ALA PRO ASP THR ARG PRO 0.646154 0.890411
5 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.604938 1
6 ALA PRO ASP THR ARG PRO ALA PRO 0.503448 0.890411
7 VAL PRO TYR SER SER ALA GLN NAG 0.496732 0.857143
8 ASP SER THR THR PRO ALA PRO THR NGA 0.484663 0.917808
9 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.481707 0.853333
10 SER ALA PRO ASP THR ARG PRO ALA 0.480263 0.90411
11 ASP LEU THR ARG PRO 0.471831 0.826667
12 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.465278 0.753425
13 GLY PRO ARG PRO 0.450382 0.739726
14 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.446541 0.789474
15 ARG ARG ALA SEP ALA PRO LEU PRO 0.434783 0.775
16 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.432584 0.844156
17 ARG GLU ARG SER PRO THR ARG 0.425532 0.821918
18 LEU ASP PRO ARG 0.413793 0.76
19 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.411392 0.763158
20 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.409396 0.794521
21 ASP GLN GLY ARG GLY ARG ARG ARG PRO 0.405229 0.780822
22 ASN ARG PRO ILE LEU SER LEU 0.405063 0.805195
23 PHE ASN ARG PRO VAL 0.403846 0.776316
24 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.401274 0.763158
25 PRO SER ILE ASP ARG SER THR LYS PRO 0.401163 0.866667
26 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A2J; Ligand: ALA PRO ASP THR ARG PRO; 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: 5a2j.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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