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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 ic50 = 200 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 ic50 = 79 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 ic50 = 86 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 ic50 = 200 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 ic50 = 79 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 ic50 = 86 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 ic50 = 200 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 ic50 = 79 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 ic50 = 86 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 ic50 = 5.5 uM D48 C10 H8 O2 c1ccc2cc(c....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D09; Ligand: PAL; Similar sites found with APoc: 22
This union binding pocket(no: 1) in the query (biounit: 1d09.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 3W9F I3P 1.96078
2 5E9G GLV 3.54839
3 1GG6 APL 3.81679
4 4PPF FLC 5.22876
5 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 5.22876
6 1M2W MTL 7.18954
7 1EB9 HBA 8.01527
8 2HHP FLC 9.35484
9 5WHU SIA 10.0671
10 4YMU ATP 10.4575
11 1W62 PYC 10.4575
12 2HYR BGC GLC 10.6557
13 3ITJ CIT 12.4183
14 3L02 CP 21.2903
15 3L02 SN0 21.2903
16 1DUV PSQ 25.8065
17 1OTH PAO 29.6774
18 4A8T PAO 43.5484
19 4A8H PUW 43.5484
20 2I6U CP 47.8827
21 2I6U NVA 47.8827
22 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: 12
This union binding pocket(no: 4) in the query (biounit: 1d09.bio1) has 71 residues
No: Leader PDB Ligand Sequence Similarity
1 4A3R CIT 2.90323
2 4KJG 4NP 3.26797
3 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.40136
4 1LQY BB2 3.92157
5 2OKL BB2 4.57516
6 2XOC ADE 7.84314
7 1DTL BEP 9.15033
8 1RJW ETF 10
9 2GUD BMA 10.6557
10 2GUE NAG 10.6557
11 3QTP 2PG 13.0719
12 1V2G OCA 20
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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