Receptor
PDB id Resolution Class Description Source Keywords
4GEB 2.15 Å EC: 2.6.1.7_2.6.1.39 KYNURENINE AMINOTRANSFERASE II INHIBITORS HOMO SAPIENS AMINOTRANSFERASE IRREVERSIBLE INHIBITOR TRANSFERASE-TRANSFINHIBITOR COMPLEX
Ref.: PF-04859989 AS A TEMPLATE FOR STRUCTURE-BASED DRUG IDENTIFICATION OF NEW PYRAZOLE SERIES OF IRREVERSIB INHIBITORS WITH IMPROVED LIPOPHILIC EFFICIENCY. BIOORG.MED.CHEM.LETT. V. 23 1961 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:503;
B:504;
B:502;
A:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
0LD B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
473.376 C20 H20 N5 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R2N 1.95 Å EC: 2.6.1.7_2.6.1.39 THE CRYSTAL STRUCTURE OF HUMAN KYNURENINE AMINOTRANSFERASE I COMPLEX WITH KYNURENINE HOMO SAPIENS ALPHA & BETA PROTEIN PLP-DEPENDENT TRANSFERASE AMINOTRANSFMITOCHONDRION MULTIFUNCTIONAL ENZYME PYRIDOXAL PHOSPHATEPEPTIDE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF HUMAN KYNURENINE AMINOTRANSFER J.BIOL.CHEM. V. 283 3567 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DC1 - AKG C5 H6 O5 C(CC(=O)O)....
2 4GEB - 0LD C20 H20 N5 O7 P Cc1c(c(c(c....
3 2XH1 - BF5 PLP n/a n/a
4 2R2N - KYN C10 H12 N2 O3 c1ccc(c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DC1 - AKG C5 H6 O5 C(CC(=O)O)....
2 4GEB - 0LD C20 H20 N5 O7 P Cc1c(c(c(c....
3 2XH1 - BF5 PLP n/a n/a
4 2R2N - KYN C10 H12 N2 O3 c1ccc(c(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DC1 - AKG C5 H6 O5 C(CC(=O)O)....
2 4GEB - 0LD C20 H20 N5 O7 P Cc1c(c(c(c....
3 2XH1 - BF5 PLP n/a n/a
4 2R2N - KYN C10 H12 N2 O3 c1ccc(c(c1....
5 2Z1Y - LEU PLP n/a n/a
6 2ZC0 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
7 6HNU - PLP PHE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0LD; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 0LD 1 1
2 7TS 0.474747 0.833333
3 7B9 0.462264 0.701149
4 PL8 0.443396 0.735632
5 PMH 0.434343 0.785714
6 PXG 0.433962 0.707317
7 PDA 0.414141 0.635294
8 PP3 0.414141 0.635294
9 PDD 0.414141 0.635294
10 IN5 0.412371 0.630952
11 PLG 0.412371 0.627907
12 33P 0.41 0.623529
13 PLS 0.405941 0.627907
14 5PA 0.405941 0.625
15 PSZ 0.40566 0.705882
16 PPD 0.401961 0.627907
17 DCS 0.4 0.77907
18 P1T 0.4 0.662791
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R2N; Ligand: KYN; 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: 2r2n.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2R2N; Ligand: PMP; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 2r2n.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2HOX P1T 3.76471
2 2HOX P1T 3.76471
3 1UU1 PMP HSA 14.6269
4 1UU1 PMP HSA 14.6269
5 1GCK ASP PLP 43.6364
6 1GCK ASP PLP 43.6364
7 1GDE GLU PLP 46.7866
8 1GDE GLU PLP 46.7866
Pocket No.: 3; Query (leader) PDB : 2R2N; Ligand: PMP; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 2r2n.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1UU1 PMP HSA 14.6269
2 1UU1 PMP HSA 14.6269
3 1GCK ASP PLP 43.6364
4 1GCK ASP PLP 43.6364
5 1GDE GLU PLP 46.7866
6 1GDE GLU PLP 46.7866
Pocket No.: 4; Query (leader) PDB : 2R2N; Ligand: KYN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2r2n.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2R2N; Ligand: KYN; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 2r2n.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6F77 PLP 28.25
2 6F77 PLP 28.25
Pocket No.: 6; Query (leader) PDB : 2R2N; Ligand: PMP; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 2r2n.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6F77 PLP 28.25
2 6F77 PLP 28.25
Pocket No.: 7; Query (leader) PDB : 2R2N; Ligand: KYN; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 2r2n.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 6F77 PLP 28.25
2 6F77 PLP 28.25
Pocket No.: 8; Query (leader) PDB : 2R2N; Ligand: PMP; Similar sites found with APoc: 2
This union binding pocket(no: 8) in the query (biounit: 2r2n.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6F77 PLP 28.25
2 6F77 PLP 28.25
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