Receptor
PDB id Resolution Class Description Source Keywords
4FYV 2.1 Å EC: 2.1.3.2 ASPARTATE TRANSCARBAMOYLASE COMPLEXED WITH DCTP ESCHERICHIA COLI ALLOSTERIC REGULATION ASPARTATE CARBAMOYLTRANSFERASE ESCHECOLI TRANSFERASE
Ref.: METAL ION INVOLVEMENT IN THE ALLOSTERIC MECHANISM O ESCHERICHIA COLI ASPARTATE TRANSCARBAMOYLASE. BIOCHEMISTRY V. 51 7128 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCP B:202;
D:202;
Valid;
Valid;
none;
none;
submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
PO4 A:401;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
ZN B:201;
D:201;
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: DCP; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 DCP 1 1
2 YYY 0.884058 1
3 DC 0.760563 0.985714
4 DCM 0.760563 0.985714
5 0KX 0.708861 0.972222
6 DCP MG 0.646341 0.943662
7 DCT 0.621951 0.971831
8 CTP 0.609756 0.90411
9 DUT 0.609756 0.929577
10 HF4 0.609756 0.90411
11 DCZ 0.605634 0.847222
12 LDC 0.605634 0.847222
13 GTF 0.581395 0.891892
14 TTP 0.55814 0.891892
15 6U4 0.554348 0.921053
16 CDP 0.535714 0.90411
17 DUD 0.52381 0.929577
18 F6G 0.516854 0.905405
19 GCQ 0.511364 0.891892
20 8DG 0.505263 0.875
21 TYD 0.477273 0.891892
22 5CM 0.471264 0.945205
23 CPA 0.468468 0.85
24 DOC 0.464286 0.957747
25 7XL 0.462366 0.88
26 0RC 0.462366 0.881579
27 CXY 0.46 0.88
28 CGP 0.452174 0.841463
29 C2G 0.447917 0.891892
30 C5P 0.447059 0.890411
31 C 0.447059 0.890411
32 CAR 0.447059 0.890411
33 2TM 0.44086 0.918919
34 CDM 0.44 0.858974
35 C5G 0.435644 0.855263
36 8GD 0.43299 0.875
37 DTP 0.43299 0.831169
38 UMP 0.430233 0.915493
39 DU 0.430233 0.915493
40 DGT 0.43 0.848101
41 CDC 0.43 0.77381
42 TLO 0.415842 0.844156
43 DUP 0.414894 0.90411
44 UTP 0.413043 0.849315
45 523 0.412371 0.921053
46 0FX 0.411215 0.835443
47 8DD 0.41 0.835443
48 U5F 0.408602 0.849315
49 HF7 0.405941 0.820513
50 T3F 0.40566 0.835443
51 T3Q 0.40566 0.835443
52 C3P 0.402299 0.876712
53 DDN 0.402299 0.915493
54 C2P 0.402299 0.916667
55 CDP MG 0.402174 0.851351
Similar Ligands (3D)
Ligand no: 1; Ligand: DCP; Similar ligands found: 16
No: Ligand Similarity coefficient
1 HEJ 0.9343
2 DZ4 0.9320
3 2KH 0.9268
4 D3T 0.9176
5 ATP 0.9141
6 AGS 0.9032
7 HDV 0.8991
8 UNP 0.8939
9 APC 0.8885
10 ACP 0.8847
11 ANP 0.8734
12 GTP 0.8670
13 UDP 0.8657
14 ADP BEF 0.8644
15 ALF ADP 0.8568
16 ADP ALF 0.8561
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
APoc FAQ
Feedback