Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1344;
A:1345;
B:1344;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NI A:1346;
B:1345;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
PUW A:1341;
B:1341;
Valid;
Valid;
none;
none;
submit data
210.168 C6 H15 N2 O4 P C(CCN...
SO4 A:1343;
B:1343;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TRS A:1342;
B:1342;
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: PUW; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PUW 1 1
2 EOP 0.558824 0.875
3 PAO 0.511111 0.92
4 PA9 0.44 0.865385
Similar Ligands (3D)
Ligand no: 1; Ligand: PUW; Similar ligands found: 44
No: Ligand Similarity coefficient
1 BOW 0.9331
2 HPO 0.9320
3 DKA 0.9077
4 5UF 0.9048
5 8AC 0.9004
6 N8C 0.8942
7 OKS 0.8935
8 DMA 0.8925
9 KNA 0.8920
10 GC7 0.8877
11 D10 0.8855
12 SPD 0.8845
13 HRG 0.8840
14 DST 0.8833
15 0CM 0.8801
16 OCA 0.8800
17 DIA 0.8789
18 EIP 0.8785
19 H6P 0.8775
20 9J6 0.8757
21 011 0.8736
22 HPL 0.8731
23 VFJ 0.8721
24 NOT 0.8716
25 KAP 0.8716
26 3CX 0.8714
27 9OD 0.8706
28 FZ0 0.8683
29 6C5 0.8675
30 VFG 0.8671
31 7XA 0.8630
32 CCW 0.8625
33 ALY 0.8612
34 HAR 0.8611
35 MLZ 0.8603
36 N9M 0.8590
37 EPE 0.8589
38 NFZ 0.8570
39 PMV 0.8567
40 19N 0.8556
41 6C4 0.8539
42 STX 0.8537
43 RED 0.8525
44 HZZ 0.8511
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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