Receptor
PDB id Resolution Class Description Source Keywords
6A9U 2.4 Å EC: 3.4.11.26 CRYSTAL STRCTURE OF ICP55 FROM SACCHAROMYCES CEREVISIAE BOUN APSTATIN INHIBITOR SACCHAROMYCES CEREVISIAE S288C INTERMEDIATE CLEAVING PEPTIDASE 55 M24B PEPTIDASE XAA-PROAMINOPEPTIDASE MITOCHONDRIAL APSTATIN N-((2S 3R)-3-AMINHYDROXY-4-PHENYLBUTANOYL)-PRO-PRO-ALA-NH2 HYDROLASE HYDROHYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES AND BIOCHEMICAL ANALYSES OF INTE CLEAVAGE PEPTIDASE: ROLE OF DYNAMICS IN ENZYMATIC F FEBS LETT. V. 593 443 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
01B PRO PRO ALA NH2 B:1;
Valid;
none;
submit data
445.54 n/a O=C(C...
MN A:601;
A:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6A9T 2.15 Å EC: 3.4.11.26 CRYSTAL STRUCTURE OF ICP55 FROM SACCHAROMYCES CEREVISIAE (N- 58 RESIDUES DELETION) SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) INTERMEDIATE CLEAVING PEPTIDASE 55 M24B PEPTIDASE XAA-PROAMINOPEPTIDASE MITOCHONDRIAL HYDROLASE
Ref.: CRYSTAL STRUCTURES AND BIOCHEMICAL ANALYSES OF INTE CLEAVAGE PEPTIDASE: ROLE OF DYNAMICS IN ENZYMATIC F FEBS LETT. V. 593 443 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6A9T - GLY C2 H5 N O2 C(C(=O)O)N
2 6A9U - 01B PRO PRO ALA NH2 n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6A9T - GLY C2 H5 N O2 C(C(=O)O)N
2 6A9U - 01B PRO PRO ALA NH2 n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5WZE - PRO C5 H9 N O2 C1C[C@H](N....
2 2V3X - VAL PRO LEU n/a n/a
3 2BHD - VAL PRO LEU n/a n/a
4 1A16 - PRO LEU n/a n/a
5 1N51 Ki = 14 uM 01B PRO PRO ALA NH2 n/a n/a
6 2BH3 - PRO LEU n/a n/a
7 2V3Y - VAL PRO LEU n/a n/a
8 2BHA - VAL PRO LEU n/a n/a
9 2BN7 - PRO LEU n/a n/a
10 1W7V - VAL PRO LEU n/a n/a
11 2V3Z - VAL PRO LEU n/a n/a
12 6A9T - GLY C2 H5 N O2 C(C(=O)O)N
13 6A9U - 01B PRO PRO ALA NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 01B PRO PRO ALA NH2; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 01B PRO PRO ALA NH2 1 1
2 THR PRO PRO SER PRO PHE 0.583333 0.9
3 ACY 2L5 PRO PRO PRO PRO 2TL 0.485714 0.796875
4 ACE PHE PRO PRO PRO PRO THR 0.469388 0.789474
5 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.46875 0.79661
6 MET PRO PRO PRO PRO TPO PRO ARG SER 0.45283 0.742424
7 ARG PRO PRO GLY PHE 0.451327 0.765625
8 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.451327 0.765625
9 VAL PRO PRO PRO VAL PRO PRO PRO PRO SER 0.44898 0.819672
10 LYS THR PHE PRO PRO THR GLU PRO LYS 0.44186 0.870968
11 PHE PRO ARG 0.436893 0.714286
12 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.43609 0.779412
13 PRO ALA PRO PHE PRO ALA NH2 0.435644 0.844828
14 ACE PRO ALA PRO PHE 0.434343 0.816667
15 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.43299 0.783333
16 ASP LEU PRO PHE 0.429907 0.803279
17 DPN PRO DAR DTH NH2 0.428571 0.784615
18 TYR PRO PHE PHE NH2 0.423077 0.833333
19 TRP ASP ILE PRO PHE 0.415094 0.803279
20 HIS PRO PHE 0.413462 0.816667
21 PRO ALA PRO PHE ALA ALA ALA 0.412281 0.830508
22 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.411765 0.854839
23 ACY 2L5 PRO PRO PRO PRO NME 0.411765 0.734375
24 MAA LYS PRO PHE 0.409091 0.813559
25 06P 0.40625 0.741935
26 ALA DAL PRO PHE NIT 0.405405 0.690141
27 PRO ALA PRO PHE ALA SER ALA 0.4 0.83871
28 ALA THR PRO PHE GLN GLU 0.4 0.85
Similar Ligands (3D)
Ligand no: 1; Ligand: 01B PRO PRO ALA NH2; 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 : 6A9T; Ligand: GLY; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 6a9t.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3L24 GOA 26.5934
2 3L24 GOA 26.5934
3 3L24 GOA 26.5934
4 3L24 GOA 26.5934
5 3L24 GOA 26.5934
6 4ZWP M44 27.7273
7 4ZWP M44 27.7273
8 5M4Q PRO 44.8352
9 5M4Q PRO 44.8352
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