Receptor
PDB id Resolution Class Description Source Keywords
2BKL 1.5 Å EC: 3.4.21.26 STRUCTURAL AND MECHANISTIC ANALYSIS OF TWO PROLYL ENDOPEPTIDASES: ROLE OF INTER-DOMAIN DYNAMICS IN C ATALYSIS AND SPECIFICITY MYXOCOCCUS XANTHUS PROLYL ENDOPEPTIDASE CRYSTAL STRUCTURE MECHANISTIC STUDY CELIAC SPRUE HYDROLASE PROTEASE
Ref.: STRUCTURAL AND MECHANISTIC ANALYSIS OF TWO PROLYL ENDOPEPTIDASES: ROLE OF INTERDOMAIN DYNAMICS IN CATALYSIS AND SPECIFICITY PROC.NATL.ACAD.SCI.USA V. 102 3599 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES A:1678;
A:1679;
B:1680;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
SO4 A:1680;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ZAH A:1533;
B:1533;
B:1679;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
320.34 C16 H20 N2 O5 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BKL 1.5 Å EC: 3.4.21.26 STRUCTURAL AND MECHANISTIC ANALYSIS OF TWO PROLYL ENDOPEPTIDASES: ROLE OF INTER-DOMAIN DYNAMICS IN C ATALYSIS AND SPECIFICITY MYXOCOCCUS XANTHUS PROLYL ENDOPEPTIDASE CRYSTAL STRUCTURE MECHANISTIC STUDY CELIAC SPRUE HYDROLASE PROTEASE
Ref.: STRUCTURAL AND MECHANISTIC ANALYSIS OF TWO PROLYL ENDOPEPTIDASES: ROLE OF INTERDOMAIN DYNAMICS IN CATALYSIS AND SPECIFICITY PROC.NATL.ACAD.SCI.USA V. 102 3599 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BKL - ZAH C16 H20 N2 O5 C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BKL - ZAH C16 H20 N2 O5 C[C@@H](C(....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
3 2BKL - ZAH C16 H20 N2 O5 C[C@@H](C(....
4 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
5 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
6 1O6G - GLY SIN PRO n/a n/a
7 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
8 3EQ9 ic50 = 41 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
9 1UOP - GLY PHE GLU PRO n/a n/a
10 1O6F - GLY SIN PRO n/a n/a
11 1UOQ - GLU PHE SER PRO n/a n/a
12 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
13 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
14 1H2Z - GLY SIN PRO n/a n/a
15 1QFM - SGL C3 H8 O3 S C([C@H](CS....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZAH; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 ZAH 1 1
2 EAL 0.55 0.867925
3 P0H 0.545455 0.924528
4 PHV 0.47 0.75
5 MCO 0.428571 0.777778
6 X8Z 0.428571 0.777778
7 PHW 0.427273 0.73913
8 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.423913 0.77193
9 EEL 0.42029 0.727273
10 LPR 0.408602 0.803571
11 PRO ALA PRO PHE PRO ALA NH2 0.40625 0.758621
12 ACE PRO ALA PRO PHE 0.404255 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: ZAH; Similar ligands found: 2
No: Ligand Similarity coefficient
1 ZPR 0.9245
2 FT8 0.8777
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BKL; Ligand: ZAH; 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: 2bkl.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2BKL; Ligand: ZAH; 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: 2bkl.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2BKL; Ligand: ZAH; 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: 2bkl.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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