Receptor
PDB id Resolution Class Description Source Keywords
1BDU 2.1 Å EC: 2.1.1.45 E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH DURD ESCHERICHIA COLI TRANSFERASE (METHYLTRANSFERASE) SUBSTRATE MODULES METHYLTR
Ref.: THE ADDITIVITY OF SUBSTRATE FRAGMENTS IN ENZYME-LIG BINDING. STRUCTURE V. 6 839 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUR A:301;
Valid;
none;
submit data
228.202 C9 H12 N2 O5 C1[C@...
PO4 A:603;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
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 31 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 27 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 (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4E28 Ki = 1.3 uM 0MZ C19 H15 F3 N4 O3 S c1ccc(c(c1....
2 1LCA - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 1VZC - UFP C9 H12 F N2 O8 P C1[C@@H]([....
4 1LCB - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 1BO7 - U C9 H13 N2 O9 P C1=CN(C(=O....
6 2G8A - UMP C9 H13 N2 O8 P C1[C@@H]([....
7 1JMI Kd = 0.87 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
8 1VZE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
9 1BO8 - U C9 H13 N2 O9 P C1=CN(C(=O....
10 1BPJ - UMP C9 H13 N2 O8 P C1[C@@H]([....
11 1VZA - UMP C9 H13 N2 O8 P C1[C@@H]([....
12 1NJE Kd = 160 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
13 1JMH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1TSL Ki = 0.7 uM A15 C24 H14 Cl2 O4 c1cc2cccc3....
15 2G86 Kd = 0.44 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
16 1VZD - UFP C9 H12 F N2 O8 P C1[C@@H]([....
17 1NJD Kd = 2.7 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
18 1BP6 - UMP C9 H13 N2 O8 P C1[C@@H]([....
19 1TVV - UMP C9 H13 N2 O8 P C1[C@@H]([....
20 1TVU - UMP C9 H13 N2 O8 P C1[C@@H]([....
21 1NJC Kd = 2.8 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
22 1LCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 1TSY Kd = 11 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
24 1BP0 Kd = 4 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
25 1NJA Kd = 0.49 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
26 1VZB - UMP C9 H13 N2 O8 P C1[C@@H]([....
27 2G89 - UMP C9 H13 N2 O8 P C1[C@@H]([....
28 1TSX - UMP C9 H13 N2 O8 P C1[C@@H]([....
29 1JMF Kd = 1.7 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
30 1JMG Kd = 0.85 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
31 1TVW - UMP C9 H13 N2 O8 P C1[C@@H]([....
32 2G8D - UMP C9 H13 N2 O8 P C1[C@@H]([....
33 5X66 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
34 1I00 Kd = 0.46 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
35 1HVY - D16 C21 H22 N4 O6 S CC1=NC(=O)....
36 5X67 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
37 5X5D Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
38 1BJG - TMF C20 H21 N7 O6 c1cc(ccc1C....
39 2VET - UMP C9 H13 N2 O8 P C1[C@@H]([....
40 2FTO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
41 1TYS Kd = 3.27 uM DHF C19 H21 N7 O6 c1cc(ccc1C....
42 2BBQ - PFG C39 H44 N8 O15 C#CC[N@](C....
43 1BID - UMP C9 H13 N2 O8 P C1[C@@H]([....
44 4LRR Ki = 6 uM CF9 C18 H9 N O6 c1cc2c(ccc....
45 1AOB - DDU C9 H12 N2 O4 C[C@@H]1[C....
46 1F4E Ki = 1.1 mM TPR C12 H15 N O4 S Cc1ccc(cc1....
47 1BDU - DUR C9 H12 N2 O5 C1[C@@H]([....
48 1TRG - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
49 2TSC - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
50 2KCE Ki = 0.67 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
51 5J7W Ki = 13 uM MTX C20 H22 N8 O5 CN(Cc1cnc2....
52 5H39 - UMP C9 H13 N2 O8 P C1[C@@H]([....
53 5H3A - D16 C21 H22 N4 O6 S CC1=NC(=O)....
54 1F28 Ki = 16 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
55 2AAZ - UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DUR; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 DUR 1 1
2 UMP 0.683333 0.852941
3 DU 0.683333 0.852941
4 DUS 0.677966 0.773333
5 DUD 0.630769 0.867647
6 DDU 0.62963 0.825397
7 UM3 0.606557 0.838235
8 UC5 0.606061 0.855072
9 DUT 0.594203 0.867647
10 DUN 0.588235 0.842857
11 DUP 0.585714 0.842857
12 DU3 0.585714 0.907692
13 DU4 0.569444 0.826087
14 DUA 0.56338 0.880597
15 URI 0.508475 0.903226
16 LLT 0.508197 0.952381
17 THM 0.508197 0.952381
18 ID2 0.5 0.923077
19 DCZ 0.483871 0.921875
20 LDC 0.483871 0.921875
21 CJB 0.483871 0.857143
22 BVD 0.462687 0.9375
23 DKX 0.461538 0.80303
24 DU DU DU DU BRU DU DU 0.446809 0.808219
25 U2P 0.441176 0.797101
26 U3P 0.441176 0.782609
27 UA3 0.441176 0.782609
28 DUX 0.434211 0.771429
29 N3E 0.432432 0.865672
30 U4S 0.428571 0.835821
31 THU 0.428571 0.935484
32 UVC 0.42029 0.736111
33 BTD 0.418919 0.857143
34 U3S 0.416667 0.835821
35 3DT 0.415385 0.907692
36 UMF 0.414286 0.736111
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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