Receptor
PDB id Resolution Class Description Source Keywords
4A8P 2 Å EC: 2.1.3.6 CRYSTAL STRUCTURE OF PUTRESCINE TRANSCARBAMYLASE FROM ENTERO FAECALIS WITH N5-(PHOSPHONOACETYL)-L-ORNITHINE ENTEROCOCCUS FAECALIS TRANSFERASE ORNITHINE AGMATINE DEIMINASE ROUTE
Ref.: NEW INSIGHT INTO THE TRANSCARBAMYLASE FAMILY: THE S OF PUTRESCINE TRANSCARBAMYLASE, A KEY CATALYST FOR FERMENTATIVE UTILIZATION OF AGMATINE PLOS ONE V. 7 31528 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:1341;
D:1341;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.693 Ni [Ni+2...
PAO A:1340;
B:1340;
C:1340;
D:1340;
E:1338;
F:1340;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 submit data
254.178 C7 H15 N2 O6 P C(C[C...
TRS B:1341;
C:1341;
 Invalid;
Invalid;
 none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A8H 2.5 Å EC: 2.1.3.6 CRYSTAL STRUCTURE OF PUTRESCINE TRANSCARBAMYLASE FROM ENTEROCOCCUS FAECALIS WITH N-(PHOSPHONOACETYL)-PUTRESCINE ENTEROCOCCUS FAECALIS TRANSFERASE PAPU AGMATINE DEIMINASE ROUTE ORNITHINE ORNIARGININE DEIMINASE PHOSPHONOACETYLPUTRESCINE PALO
Ref.: NEW INSIGHT INTO THE TRANSCARBAMYLASE FAMILY: THE S OF PUTRESCINE TRANSCARBAMYLASE, A KEY CATALYST FOR FERMENTATIVE UTILIZATION OF AGMATINE PLOS ONE V. 7 31528 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A8H - PUW C6 H15 N2 O4 P C(CCNC(=O)....
2 4A8P - PAO C7 H15 N2 O6 P C(C[C@@H](....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A8H - PUW C6 H15 N2 O4 P C(CCNC(=O)....
2 4A8P - PAO C7 H15 N2 O6 P C(C[C@@H](....
3 4A8T - PAO C7 H15 N2 O6 P C(C[C@@H](....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A8H - PUW C6 H15 N2 O4 P C(CCNC(=O)....
2 4A8P - PAO C7 H15 N2 O6 P C(C[C@@H](....
3 4A8T - PAO C7 H15 N2 O6 P C(C[C@@H](....
4 2I6U - NVA C5 H11 N O2 CCC[C@@H](....
5 1DUV Kd = 1.6 pM PSQ C5 H15 N4 O6 P S C(C[C@@H](....
6 1OTH - PAO C7 H15 N2 O6 P C(C[C@@H](....
7 1EP9 - CP C H4 N O5 P C(=O)(N)OP....
8 1C9Y - NVA C5 H11 N O2 CCC[C@@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAO; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 PAO 1 1
2 CIR 0.571429 0.615385
3 PA9 0.56 0.942308
4 RPI 0.54 0.8
5 PUW 0.511111 0.92
6 5OY 0.488372 0.74
7 2JJ 0.488372 0.74
8 EOP 0.475 0.843137
9 PSQ 0.471698 0.714286
10 2YH 0.470588 0.627451
11 2YJ 0.45283 0.634615
12 NRG 0.45283 0.634921
13 AS1 0.428571 0.648148
Similar Ligands (3D)
Ligand no: 1; Ligand: PAO; Similar ligands found: 5
No: Ligand Similarity coefficient
1 H1D 0.8770
2 LBY 0.8729
3 NMM 0.8724
4 DAO 0.8601
5 9OD 0.8591
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A8H; Ligand: PUW; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4a8h.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1ML4 PAL 47.4026
Pocket No.: 2; Query (leader) PDB : 4A8H; Ligand: PUW; 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: 4a8h.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4A8H; Ligand: PUW; 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: 4a8h.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4A8H; Ligand: PUW; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4a8h.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6HL7 CP 39.6552
2 1ML4 PAL 47.4026
Pocket No.: 5; Query (leader) PDB : 4A8H; Ligand: PUW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4a8h.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4A8H; Ligand: PUW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4a8h.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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