Receptor
PDB id Resolution Class Description Source Keywords
4A8T 1.59 Å EC: 2.1.3.6 CRYSTAL STRUCTURE OF PUTRESCINE TRANSCARBAMYLASE FROM ENTEROCOCCUS FAECALIS LACKING ITS C-TERMINAL HELIX, WITH B OUND N5-(PHOSPHONOACETYL)-L-ORNITHINE ENTEROCOCCUS FAECALIS TRANSFERASE TRABNSFERASE PALO DELTA-N-(PHOSPHONOACETYL)-L-ORNITHINE AGMATINE DEIMINASE ROUTE AGMATINE CATABOLISM AFERMENTATION ORNITHINE ORNITHINE CARBAMOYLTRANSFERASE ARDEIMINASE PHOSPHONOACETYLORNITHINE
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:1319;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
PAO A:1318;
 Valid;
 none;
 submit data
254.178 C7 H15 N2 O6 P C(C[C...
PGE A:1320;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A8T 1.59 Å EC: 2.1.3.6 CRYSTAL STRUCTURE OF PUTRESCINE TRANSCARBAMYLASE FROM ENTEROCOCCUS FAECALIS LACKING ITS C-TERMINAL HELIX, WITH B OUND N5-(PHOSPHONOACETYL)-L-ORNITHINE ENTEROCOCCUS FAECALIS TRANSFERASE TRABNSFERASE PALO DELTA-N-(PHOSPHONOACETYL)-L-ORNITHINE AGMATINE DEIMINASE ROUTE AGMATINE CATABOLISM AFERMENTATION ORNITHINE ORNITHINE CARBAMOYLTRANSFERASE ARDEIMINASE PHOSPHONOACETYLORNITHINE
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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A8T - 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 : 4A8T; Ligand: PAO; 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: 4a8t.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4A8T; Ligand: PAO; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 4a8t.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6HL7 CP 40.708
2 3R7F CP 42.4342
3 1EKX PAL 43.4084
4 1EKX PAL 43.4084
5 1EKX PAL 43.4084
6 1ML4 PAL 47.4026
7 1ML4 PAL 47.4026
8 1ML4 PAL 47.4026
Pocket No.: 3; Query (leader) PDB : 4A8T; Ligand: PAO; 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: 4a8t.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4A8T; Ligand: PAO; 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: 4a8t.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4A8T; Ligand: PAO; 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: 4a8t.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4A8T; Ligand: PAO; 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: 4a8t.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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