Receptor
PDB id Resolution Class Description Source Keywords
4F04 2.3 Å EC: 2.1.3.2 A SECOND ALLOSTERIC SITE IN E. COLI ASPARTATE TRANSCARBAMOYL STATE ATCASE WITH UTP BOUND ESCHERICHIA COLI ALLOSTERIC REGULATION ATCASE TRANSFERASE
Ref.: A SECOND ALLOSTERIC SITE IN ESCHERICHIA COLI ASPART TRANSCARBAMOYLASE. BIOCHEMISTRY V. 51 4776 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAL A:401;
C:401;
 Valid;
Valid;
 none;
none;
 submit data
255.119 C6 H10 N O8 P C([C@...
UTP B:202;
D:202;
 Valid;
Valid;
 none;
none;
 submit data
484.141 C9 H15 N2 O15 P3 C1=CN...
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: PAL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PAL 1 1
2 6PR 0.666667 0.911111
Ligand no: 2; Ligand: UTP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 UTP 1 1
2 U5F 0.984375 1
3 UDP 0.892308 1
4 UNP 0.767123 0.970149
5 U5P 0.746269 0.984615
6 U 0.746269 0.984615
7 UFM 0.7125 0.941176
8 UPG 0.7125 0.941176
9 GDU 0.7125 0.941176
10 UPU 0.701299 0.940298
11 UDH 0.7 0.864865
12 UPP 0.7 0.941176
13 2KH 0.693333 0.970149
14 URM 0.691358 0.927536
15 660 0.691358 0.927536
16 44P 0.690141 0.955882
17 UFG 0.686747 0.888889
18 U2F 0.686747 0.888889
19 UPF 0.686747 0.888889
20 AWU 0.682927 0.941176
21 UAD 0.666667 0.941176
22 UDX 0.666667 0.941176
23 UDP UDP 0.662162 0.939394
24 3UC 0.655172 0.888889
25 UGA 0.651163 0.955224
26 UGB 0.651163 0.955224
27 USQ 0.651163 0.820513
28 UGF 0.643678 0.901408
29 G3N 0.643678 0.914286
30 HF4 0.620253 0.942029
31 CTP 0.620253 0.942029
32 UD2 0.619565 0.927536
33 UD1 0.619565 0.927536
34 UDM 0.615385 0.914286
35 BUP 0.6125 0.928571
36 UP5 0.602041 0.853333
37 DUT 0.6 0.913043
38 URI 0.597015 0.863636
39 HP7 0.589474 0.941176
40 UD7 0.589474 0.927536
41 Y6W 0.586207 0.888889
42 MJZ 0.583333 0.914286
43 UD4 0.57732 0.914286
44 F5G 0.57732 0.927536
45 12V 0.57732 0.901408
46 HWU 0.57732 0.901408
47 F5P 0.57732 0.914286
48 UDP GAL 0.573034 0.913043
49 IUG 0.565657 0.810127
50 EPZ 0.558824 0.914286
51 UDZ 0.554455 0.853333
52 EPU 0.553398 0.901408
53 EEB 0.553398 0.901408
54 CJB 0.549296 0.820895
55 CDP 0.54321 0.942029
56 4TC 0.528846 0.831169
57 U3P 0.526316 0.939394
58 UA3 0.526316 0.939394
59 CSV 0.515464 0.851351
60 CSQ 0.515464 0.851351
61 UMA 0.513514 0.914286
62 U4S 0.512821 0.753425
63 DUD 0.512195 0.913043
64 5GW 0.505618 0.942029
65 U2S 0.5 0.767123
66 U3S 0.5 0.753425
67 FZK 0.494382 0.777778
68 H6Y 0.48913 0.851351
69 U21 0.487179 0.810127
70 U2P 0.487179 0.954545
71 U20 0.487179 0.810127
72 U22 0.487179 0.790123
73 4GW 0.484211 0.915493
74 8GT 0.483516 0.855263
75 U1S 0.483146 0.75
76 2QR 0.478992 0.822785
77 PUP 0.473684 0.913043
78 C5G 0.46875 0.888889
79 DKX 0.467532 0.746479
80 0RC 0.466667 0.864865
81 LSU 0.457447 0.738095
82 5FU 0.45679 0.914286
83 4RA 0.452381 0.855263
84 C2G 0.451613 0.901408
85 7XL 0.450549 0.888889
86 UAG 0.448819 0.864865
87 MGT 0.447917 0.780488
88 UD0 0.445312 0.844156
89 2TM 0.444444 0.902778
90 UMF 0.444444 0.857143
91 YSU 0.44 0.746988
92 2TU 0.434211 0.774648
93 CAR 0.433735 0.927536
94 C5P 0.433735 0.927536
95 C 0.433735 0.927536
96 UMP 0.433735 0.898551
97 DU 0.433735 0.898551
98 2GW 0.432692 0.901408
99 G8D 0.430108 0.855263
100 CDM 0.428571 0.842105
101 TTP 0.428571 0.875
102 5BU 0.428571 0.914286
103 UTP U U U 0.427083 0.895522
104 8OD 0.425532 0.851351
105 N3E 0.425287 0.733333
106 UC5 0.425287 0.9
107 91P 0.424779 0.802469
108 UUA 0.421053 0.772727
109 CXY 0.42 0.888889
110 PRT 0.419048 0.813333
111 CDC 0.418367 0.777778
112 1GW 0.418182 0.864865
113 DUP 0.417582 0.887324
114 CNU 0.413793 0.927536
115 DCP 0.413043 0.849315
116 UML 0.410072 0.810127
117 UPA 0.40708 0.842105
118 16B 0.406977 0.888889
119 D3T 0.406593 0.875
120 S5P 0.404762 0.915493
121 BMP 0.404762 0.970149
122 GTF 0.404255 0.849315
123 U2G 0.4 0.822785
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
Ligand no: 2; Ligand: UTP; Similar ligands found: 39
No: Ligand Similarity coefficient
1 DCP MG 0.9518
2 DCT 0.9455
3 ANP 0.9434
4 ATP 0.9337
5 BEF ADP 0.9318
6 DTP 0.9313
7 ACP 0.9261
8 AGS 0.9231
9 GTP 0.9210
10 GNP 0.9203
11 DUT MG 0.9178
12 3AT 0.9158
13 GSP 0.9143
14 F6G 0.9104
15 APC 0.9039
16 GDP BEF 0.9026
17 GCP 0.9022
18 BEF GDP 0.9003
19 ADP ALF 0.8993
20 DBG 0.8957
21 GDP ALF 0.8949
22 GH3 0.8948
23 9GM 0.8937
24 ALF GDP 0.8931
25 GDP AF3 0.8890
26 HQ5 0.8790
27 DGT 0.8773
28 HEJ 0.8768
29 TAT 0.8726
30 CDP MG 0.8720
31 L3U 0.8714
32 TYD 0.8698
33 ATF 0.8669
34 0KX 0.8668
35 ADP BEF 0.8633
36 ADP 0.8603
37 YYY 0.8596
38 JSQ 0.8556
39 ADP AF3 0.8554
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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