Receptor
PDB id Resolution Class Description Source Keywords
1F4E 1.9 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED TOSYL-D-PROLINE ESCHERICHIA COLI CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED TOSYL-D-PROLINE TRANSFERASE
Ref.: SITE-DIRECTED LIGAND DISCOVERY. PROC.NATL.ACAD.SCI.USA V. 97 9367 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:401;
A:402;
A:408;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:403;
A:404;
A:405;
A:409;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
TPR A:301;
A:302;
 Valid;
Valid;
 none;
none;
 Ki = 1.1 mM
269.317 C12 H15 N O4 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2KCE 2.2 Å EC: 2.1.1.45 BINDING OF THE ANTICANCER DRUG ZD1694 TO E. COLI THYMIDYLATE ASSESSING SPECIFICITY AND AFFINITY ESCHERICHIA COLI METHYLTRANSFERASE REACTION INTERMEDIATE ANTIFOLATE DRUG D
Ref.: BINDING OF THE ANTICANCER DRUG ZD1694 TO E. COLI TH SYNTHASE: ASSESSING SPECIFICITY AND AFFINITY. STRUCTURE V. 4 1317 1996
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 1BJG - TMF C20 H21 N7 O6 c1cc(ccc1C....
2 2VET - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 2FTO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 1TYS Kd = 3.27 uM DHF C19 H21 N7 O6 c1cc(ccc1C....
5 2BBQ - PFG C39 H44 N8 O15 C#CC[N@](C....
6 1BID - UMP C9 H13 N2 O8 P C1[C@@H]([....
7 4LRR Ki = 6 uM CF9 C18 H9 N O6 c1cc2c(ccc....
8 1AOB - DDU C9 H12 N2 O4 C[C@@H]1[C....
9 1F4E Ki = 1.1 mM TPR C12 H15 N O4 S Cc1ccc(cc1....
10 1BDU - DUR C9 H12 N2 O5 C1[C@@H]([....
11 1TRG - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
12 2TSC - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
13 2KCE Ki = 0.67 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1BJG - TMF C20 H21 N7 O6 c1cc(ccc1C....
2 2VET - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 2FTO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
4 1TYS Kd = 3.27 uM DHF C19 H21 N7 O6 c1cc(ccc1C....
5 2BBQ - PFG C39 H44 N8 O15 C#CC[N@](C....
6 1BID - UMP C9 H13 N2 O8 P C1[C@@H]([....
7 4LRR Ki = 6 uM CF9 C18 H9 N O6 c1cc2c(ccc....
8 1AOB - DDU C9 H12 N2 O4 C[C@@H]1[C....
9 1F4E Ki = 1.1 mM TPR C12 H15 N O4 S Cc1ccc(cc1....
10 1BDU - DUR C9 H12 N2 O5 C1[C@@H]([....
11 1TRG - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
12 2TSC - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
13 2KCE Ki = 0.67 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4E28 Ki = 1.3 uM 0MZ C19 H15 F3 N4 O3 S c1ccc(c(c1....
2 6QXG Ki = 1.1 nM UFP C9 H12 F N2 O8 P C1[C@@H]([....
3 6QXH - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 1LCA - UMP C9 H13 N2 O8 P C1[C@@H]([....
5 1VZC - UFP C9 H12 F N2 O8 P C1[C@@H]([....
6 1LCB - TMP C10 H15 N2 O8 P CC1=CN(C(=....
7 1BO7 - U C9 H13 N2 O9 P C1=CN(C(=O....
8 2G8A - UMP C9 H13 N2 O8 P C1[C@@H]([....
9 1JMI Kd = 0.87 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
10 1VZE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
11 1BO8 - U C9 H13 N2 O9 P C1=CN(C(=O....
12 1BPJ - UMP C9 H13 N2 O8 P C1[C@@H]([....
13 1VZA - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1NJE Kd = 160 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
15 1JMH - UMP C9 H13 N2 O8 P C1[C@@H]([....
16 1TSL Ki = 0.7 uM A15 C24 H14 Cl2 O4 c1cc2cccc3....
17 2G86 Kd = 0.44 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
18 1VZD - UFP C9 H12 F N2 O8 P C1[C@@H]([....
19 1NJD Kd = 2.7 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
20 1BP6 - UMP C9 H13 N2 O8 P C1[C@@H]([....
21 1TVV - UMP C9 H13 N2 O8 P C1[C@@H]([....
22 1TVU - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 1NJC Kd = 2.8 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
24 1LCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
25 1TSY Kd = 11 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
26 1BP0 Kd = 4 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
27 1NJA Kd = 0.49 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
28 1VZB - UMP C9 H13 N2 O8 P C1[C@@H]([....
29 2G89 - UMP C9 H13 N2 O8 P C1[C@@H]([....
30 1TSX - UMP C9 H13 N2 O8 P C1[C@@H]([....
31 1JMF Kd = 1.7 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
32 1JMG Kd = 0.85 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
33 1TVW - UMP C9 H13 N2 O8 P C1[C@@H]([....
34 2G8D - UMP C9 H13 N2 O8 P C1[C@@H]([....
35 1BJG - TMF C20 H21 N7 O6 c1cc(ccc1C....
36 2VET - UMP C9 H13 N2 O8 P C1[C@@H]([....
37 2FTO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
38 1TYS Kd = 3.27 uM DHF C19 H21 N7 O6 c1cc(ccc1C....
39 2BBQ - PFG C39 H44 N8 O15 C#CC[N@](C....
40 1BID - UMP C9 H13 N2 O8 P C1[C@@H]([....
41 4LRR Ki = 6 uM CF9 C18 H9 N O6 c1cc2c(ccc....
42 1AOB - DDU C9 H12 N2 O4 C[C@@H]1[C....
43 1F4E Ki = 1.1 mM TPR C12 H15 N O4 S Cc1ccc(cc1....
44 1BDU - DUR C9 H12 N2 O5 C1[C@@H]([....
45 1TRG - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
46 2TSC - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
47 2KCE Ki = 0.67 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
48 5H39 - UMP C9 H13 N2 O8 P C1[C@@H]([....
49 5H3A - D16 C21 H22 N4 O6 S CC1=NC(=O)....
50 1F28 Ki = 16 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
51 6PF6 - OEJ C22 H17 N5 O6 c1cc(ccc1C....
52 5X66 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
53 1I00 Ki = 0.46 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
54 1HVY - D16 C21 H22 N4 O6 S CC1=NC(=O)....
55 6PF3 - OE7 C21 H16 Cl N5 O4 c1cc(ccc1C....
56 6PF5 - OED C23 H21 N5 O5 COc1ccc(c(....
57 5X67 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
58 5X5D Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
59 2AAZ - UMP C9 H13 N2 O8 P C1[C@@H]([....
60 6QYA - UMP C9 H13 N2 O8 P C1[C@@H]([....
61 5J7W Ki = 13 uM MTX C20 H22 N8 O5 CN(Cc1cnc2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TPR; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 TPR 1 1
2 TP3 0.529412 0.848485
3 885 0.454545 0.814286
4 QGG 0.428571 0.7
5 TST 0.4 0.72973
Similar Ligands (3D)
Ligand no: 1; Ligand: TPR; Similar ligands found: 30
No: Ligand Similarity coefficient
1 HS3 0.9241
2 STC 0.9203
3 56Q 0.9174
4 AXZ 0.9139
5 VJP 0.8896
6 CW6 0.8870
7 1OH 0.8864
8 HO6 0.8863
9 AX4 0.8854
10 92O 0.8843
11 HS6 0.8828
12 NHK 0.8813
13 M2E 0.8800
14 Z79 0.8781
15 TBL 0.8775
16 SFQ 0.8746
17 4MP 0.8732
18 25K 0.8704
19 TH4 0.8701
20 08D 0.8692
21 NGH 0.8674
22 CC5 0.8657
23 SPC 0.8630
24 0OY 0.8624
25 CUT 0.8619
26 YTZ 0.8589
27 SFY 0.8589
28 1CY 0.8579
29 OA1 0.8559
30 3IP 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2KCE; Ligand: D16; 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: 2kce.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2KCE; Ligand: D16; 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: 2kce.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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