Receptor
PDB id Resolution Class Description Source Keywords
1D09 2.1 Å EC: 2.1.3.2 ASPARTATE TRANSCARBAMOYLASE COMPLEXED WITH N-PHOSPHONACETYL- ASPARTATE (PALA) ESCHERICHIA COLI PROTEIN-INHIBITOR COMPLEX ASPARTATE TRANSCARBAMOYLASE ASPARTTRANSCARBAMYLASE TRANSFERASE
Ref.: INSIGHTS INTO THE MECHANISMS OF CATALYSIS AND HETER REGULATION OF ESCHERICHIA COLI ASPARTATE TRANSCARBA BASED UPON A STRUCTURE OF THE ENZYME COMPLEXED WITH BISUBSTRATE ANALOGUE N-PHOSPHONACETYL-L-ASPARTATE A PROTEINS V. 37 729
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAL A:1311;
C:1312;
Valid;
Valid;
none;
none;
Ki = 27 nM
255.119 C6 H10 N O8 P C([C@...
ZN B:1313;
D:1314;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D09 2.1 Å EC: 2.1.3.2 ASPARTATE TRANSCARBAMOYLASE COMPLEXED WITH N-PHOSPHONACETYL- ASPARTATE (PALA) ESCHERICHIA COLI PROTEIN-INHIBITOR COMPLEX ASPARTATE TRANSCARBAMOYLASE ASPARTTRANSCARBAMYLASE TRANSFERASE
Ref.: INSIGHTS INTO THE MECHANISMS OF CATALYSIS AND HETER REGULATION OF ESCHERICHIA COLI ASPARTATE TRANSCARBA BASED UPON A STRUCTURE OF THE ENZYME COMPLEXED WITH BISUBSTRATE ANALOGUE N-PHOSPHONACETYL-L-ASPARTATE A PROTEINS V. 37 729
Members (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4KGX - PAL C6 H10 N O8 P C([C@@H](C....
2 1R0C - NCD C5 H8 N2 O5 C([C@@H](C....
3 4F04 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
4 1RAG - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
5 2FZC Ki = 1900 uM EOP C6 H14 N2 O8 P2 C(CNC(=O)C....
6 1RAB - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
7 1RAF - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
8 2AIR - CP C H4 N O5 P C(=O)(N)OP....
9 4KH1 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
10 2FZK Ki = 310 uM EOZ C11 H14 N2 O10 P2 c1c(cc(cc1....
11 1Q95 Ki = 27 nM PAL C6 H10 N O8 P C([C@@H](C....
12 1RAE - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
13 1RAA - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 1ZA1 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
15 4FYY - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
16 8ATC - PAL C6 H10 N O8 P C([C@@H](C....
17 4KGZ - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
18 4FYV - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
19 4FYX - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
20 1RAC - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
21 1F1B - PAL C6 H10 N O8 P C([C@@H](C....
22 2FZG Ki = 420 uM EOB C10 H14 N2 O8 P2 c1cc(cc(c1....
23 1TUG - MLI C3 H2 O4 C(C(=O)[O-....
24 1D09 Ki = 27 nM PAL C6 H10 N O8 P C([C@@H](C....
25 4FYW - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
26 1RAI - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
27 4KGV - PAL C6 H10 N O8 P C([C@@H](C....
28 2H3E Kd = 2 uM 6PR C6 H11 N2 O7 P C([C@@H](C....
29 4KH0 - PAL C6 H10 N O8 P C([C@@H](C....
30 1RAD - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
31 1ZA2 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
32 1RAH - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KGX - PAL C6 H10 N O8 P C([C@@H](C....
2 1R0C - NCD C5 H8 N2 O5 C([C@@H](C....
3 4F04 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
4 1RAG - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
5 2FZC Ki = 1900 uM EOP C6 H14 N2 O8 P2 C(CNC(=O)C....
6 1RAB - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
7 1RAF - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
8 2AIR - CP C H4 N O5 P C(=O)(N)OP....
9 4KH1 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
10 2FZK Ki = 310 uM EOZ C11 H14 N2 O10 P2 c1c(cc(cc1....
11 1Q95 Ki = 27 nM PAL C6 H10 N O8 P C([C@@H](C....
12 1RAE - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
13 1RAA - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 1ZA1 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
15 4FYY - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
16 8ATC - PAL C6 H10 N O8 P C([C@@H](C....
17 4KGZ - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
18 4FYV - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
19 4FYX - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
20 1RAC - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
21 1F1B - PAL C6 H10 N O8 P C([C@@H](C....
22 2FZG Ki = 420 uM EOB C10 H14 N2 O8 P2 c1cc(cc(c1....
23 1TUG - MLI C3 H2 O4 C(C(=O)[O-....
24 1D09 Ki = 27 nM PAL C6 H10 N O8 P C([C@@H](C....
25 4FYW - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
26 1RAI - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
27 4KGV - PAL C6 H10 N O8 P C([C@@H](C....
28 2H3E Kd = 2 uM 6PR C6 H11 N2 O7 P C([C@@H](C....
29 4KH0 - PAL C6 H10 N O8 P C([C@@H](C....
30 1RAD - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
31 1ZA2 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
32 1RAH - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4KGX - PAL C6 H10 N O8 P C([C@@H](C....
2 1R0C - NCD C5 H8 N2 O5 C([C@@H](C....
3 4F04 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
4 1RAG - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
5 2FZC Ki = 1900 uM EOP C6 H14 N2 O8 P2 C(CNC(=O)C....
6 1RAB - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
7 1RAF - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
8 2AIR - CP C H4 N O5 P C(=O)(N)OP....
9 4KH1 - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
10 2FZK Ki = 310 uM EOZ C11 H14 N2 O10 P2 c1c(cc(cc1....
11 1Q95 Ki = 27 nM PAL C6 H10 N O8 P C([C@@H](C....
12 1RAE - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
13 1RAA - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 1ZA1 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
15 4FYY - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
16 8ATC - PAL C6 H10 N O8 P C([C@@H](C....
17 4KGZ - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
18 4FYV - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
19 4FYX - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
20 1RAC - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
21 1F1B - PAL C6 H10 N O8 P C([C@@H](C....
22 2FZG Ki = 420 uM EOB C10 H14 N2 O8 P2 c1cc(cc(c1....
23 1TUG - MLI C3 H2 O4 C(C(=O)[O-....
24 1D09 Ki = 27 nM PAL C6 H10 N O8 P C([C@@H](C....
25 4FYW - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
26 1RAI - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
27 4KGV - PAL C6 H10 N O8 P C([C@@H](C....
28 2H3E Kd = 2 uM 6PR C6 H11 N2 O7 P C([C@@H](C....
29 4KH0 - PAL C6 H10 N O8 P C([C@@H](C....
30 1RAD - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
31 1ZA2 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
32 1RAH - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
33 6FBA Kd = 19.9 uM D48 C10 H8 O2 c1ccc2cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PAL 1 1
2 6PR 0.666667 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: PAL; Similar ligands found: 27
No: Ligand Similarity coefficient
1 PRO LEU 0.9084
2 F6P 0.9027
3 CIL 0.9017
4 ALA LEU 0.8962
5 PMV 0.8938
6 X2W 0.8817
7 RDM 0.8805
8 C4L 0.8804
9 ILE VAL 0.8800
10 TA6 0.8793
11 AAG 0.8784
12 TCO 0.8783
13 VAL VAL 0.8775
14 GLY LEU 0.8741
15 JPQ 0.8707
16 ALA GLN 0.8684
17 5WM 0.8669
18 M8O 0.8664
19 RP5 0.8631
20 AHL 0.8621
21 23N 0.8602
22 RK4 0.8590
23 NFK 0.8589
24 5RP 0.8588
25 Q5M 0.8560
26 SER THR 0.8560
27 ZIP 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D09; Ligand: PAL; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1d09.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 2I6U CP 47.8827
2 4BJH PAL 48.0645
Pocket No.: 2; Query (leader) PDB : 1D09; Ligand: PAL; 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: 1d09.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1D09; Ligand: PAL; 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: 1d09.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1D09; Ligand: PAL; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 1d09.bio1) has 71 residues
No: Leader PDB Ligand Sequence Similarity
1 2I6U CP 47.8827
2 4BJH PAL 48.0645
Pocket No.: 5; Query (leader) PDB : 1D09; Ligand: PAL; 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: 1d09.bio1) has 71 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1D09; Ligand: PAL; 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: 1d09.bio1) has 71 residues
No: Leader PDB Ligand Sequence Similarity
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