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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
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 2JJ 0.488372 0.74
7 5OY 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 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: 52
This union binding pocket(no: 2) in the query (biounit: 4a8t.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3CIF G3H 1.47493
2 3H9E NAD 1.76991
3 3VM7 GLC 2.0649
4 4WOE 3S5 2.35988
5 3QTP 2PG 2.35988
6 1OXV ANP 2.35988
7 3IT7 TLA 2.35988
8 5G5G FAD 2.51572
9 1B0U ATP 2.67176
10 3CMC NAD 2.69461
11 1B09 PC 2.91262
12 4YSW FAD 2.94985
13 4YSW NAI 2.94985
14 2B4R NAD 2.94985
15 2HK1 FUD 2.94985
16 2B4R AES 2.94985
17 2PFY PCA 2.99003
18 2NTK IMP 3.15315
19 1FIQ FAD 3.24484
20 5O0J 8BR 3.83481
21 3WIR BGC 3.83481
22 5AIP 4HP 4.10959
23 5DZT AMP 4.12979
24 3NRZ FAD 4.26829
25 4FHD EEM 4.42478
26 4FHD 0TT 4.42478
27 6C90 ADP 4.42478
28 5LV1 78T 4.64286
29 1B4U DHB 5.03597
30 5TO8 7FM 5.31915
31 3BZ3 YAM 5.7971
32 4KXL 6C6 6.57895
33 2TPS TPS 6.60793
34 1N7G GDR 7.07965
35 2ZPT A3P 7.66962
36 2ISJ FMN 10.4348
37 5GZZ GSH 10.5505
38 4LKK SIA GAL 11.3095
39 3AJ4 SEP 11.6071
40 1F1V DHY 12.3839
41 2BPM 529 13.5693
42 2QGI UDP 14.5161
43 3B1J NAD 24
44 6HL7 CP 40.708
45 3R7F CP 42.4342
46 3L02 CP 43.3628
47 3L02 SN0 43.3628
48 1EKX PAL 43.4084
49 4BJH PAL 43.4783
50 1D09 PAL 43.5484
51 5G1N PAL 44.9045
52 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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