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Receptor
PDB id Resolution Class Description Source Keywords
1AIQ 2.2 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT ESCHERICHIA COLI TRANSFERASE METHYLTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF A MARGINALLY ACTIVE THYMIDYLA SYNTHASE MUTANT, ARG 126-->GLU. PROTEIN SCI. V. 6 2504 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CB3 A:266;
B:267;
Valid;
Valid;
none;
none;
submit data
477.469 C24 H23 N5 O6 C#CCN...
UMP A:265;
B:266;
Valid;
Valid;
none;
none;
submit data
308.182 C9 H13 N2 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AIQ 2.2 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT ESCHERICHIA COLI TRANSFERASE METHYLTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF A MARGINALLY ACTIVE THYMIDYLA SYNTHASE MUTANT, ARG 126-->GLU. PROTEIN SCI. V. 6 2504 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1AIQ - UMP C9 H13 N2 O8 P C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1AIQ - UMP C9 H13 N2 O8 P C1[C@@H]([....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1JTU - LYB C35 H42 N8 O15 c1cc(ccc1C....
2 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
3 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
4 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
5 1NCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
6 1JTQ - LY3 C20 H21 N9 O4 c1cc(ccc1C....
7 1FWM - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
8 1JG0 ic50 = 5 uM DDT C33 H33 N3 O7 S2 CN(C)c1ccc....
9 1DNA - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
10 1F4F Ki = 24 uM TP3 C17 H20 N2 O9 S c1cc(ccc1C....
11 1SYN Kd = 0.1 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
12 1KCE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
13 1DDU - DDU C9 H12 N2 O4 C[C@@H]1[C....
14 4GEV - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
15 1TLC Kd = 0.076 uM DGP C10 H14 N5 O7 P c1nc2c(n1[....
16 1AIQ - UMP C9 H13 N2 O8 P C1[C@@H]([....
17 1TDU - DUR C9 H12 N2 O5 C1[C@@H]([....
18 1AXW - UMP C9 H13 N2 O8 P C1[C@@H]([....
19 6CDZ - UMC C9 H15 N2 O8 P C1CN(C(=O)....
20 1BQ1 - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
21 1KZI - THG C19 H23 N7 O6 c1cc(ccc1C....
22 1ZPR - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 1F4G Ki = 330 nM TP4 C20 H25 N3 O10 S c1cc(ccc1C....
24 1TSD Kd = 0.04 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CB3; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 CB3 1 1
2 PFG 0.902174 0.96875
3 DZF 0.459459 0.861538
4 NHS 0.445455 0.870968
5 3YA 0.433628 0.771429
6 3Y9 0.428571 0.782609
7 D16 0.422414 0.753425
8 9L9 0.419048 0.742857
9 83A 0.417391 0.811594
10 THF 0.40678 0.783784
11 1JY 0.406015 0.811594
12 DDF 0.405172 0.739726
13 21V 0.405172 0.739726
14 DHF 0.403509 0.785714
15 LYA 0.401786 0.794118
16 1YA 0.4 0.828571
Ligand no: 2; Ligand: UMP; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 DU 1 1
2 UMP 1 1
3 DUD 0.8 0.985075
4 UC5 0.772727 0.970588
5 DUT 0.753623 0.985075
6 DUN 0.75 0.956522
7 DUP 0.742857 0.956522
8 DUS 0.692308 0.853333
9 DUR 0.683333 0.852941
10 DDN 0.632353 1
11 UFP 0.591549 0.929577
12 TMP 0.583333 0.956522
13 BRU 0.583333 0.929577
14 5HU 0.583333 0.942857
15 UM3 0.57971 0.955224
16 5IU 0.575342 0.929577
17 DC 0.561644 0.928571
18 DCM 0.561644 0.928571
19 BVP 0.531646 0.942857
20 DU DU DU DU BRU DU DU 0.53125 0.864865
21 U 0.527778 0.911765
22 U5P 0.527778 0.911765
23 DDU 0.523077 0.753623
24 UMC 0.520548 0.941176
25 QBT 0.493333 0.927536
26 DUA 0.487805 0.783784
27 DU3 0.487805 0.780822
28 DU4 0.47619 0.76
29 TYD 0.469136 0.942857
30 YYY 0.451219 0.915493
31 UDP 0.45 0.898551
32 TTP 0.447059 0.942857
33 8OG 0.435294 0.835443
34 U3P 0.434211 0.897059
35 UA3 0.434211 0.897059
36 U2P 0.434211 0.884058
37 UTP 0.433735 0.898551
38 44P 0.43038 0.914286
39 DCP 0.430233 0.915493
40 2KH 0.411765 0.873239
41 DUX 0.411765 0.756757
42 UMF 0.410256 0.84507
43 139 0.409091 0.8
44 UPU 0.409091 0.871429
45 URI 0.408451 0.771429
46 TBD 0.406977 0.90411
47 DU DU DU DU BRU DA DU 0.40625 0.771084
48 PUA 0.405172 0.833333
49 UNP 0.402299 0.873239
50 UDX 0.4 0.873239
51 PUP 0.4 0.955882
52 UAD 0.4 0.873239
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AIQ; Ligand: UMP; Similar sites found with APoc: 25
This union binding pocket(no: 1) in the query (biounit: 1aiq.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5J60 FAD 1.89394
2 6FHO FAD 2.27273
3 6APV 3L4 3.24074
4 4YWV SSN 3.40909
5 2CXG GLC GLC 3.78788
6 1KZN CBN 3.90244
7 1QHO MAL 4.54545
8 3GFB NAD 4.54545
9 4NRT 2NG 4.92424
10 6FSG FMN 5.44218
11 2GGX NPJ 6.25
12 4WQQ MAN 6.38298
13 2ZQO NGA 6.92308
14 4OWK NGA 7.97101
15 4P86 5GP 8.19672
16 4P83 U5P 8.24176
17 3MX2 TTP 8.33333
18 1RC0 KT5 10.5263
19 2CDC XYP 10.6061
20 2CDC NAP 10.6061
21 1CSI OAA 11.3636
22 1CSI CMX 11.3636
23 1KNM LAT 13.8462
24 5B6D C5P 28.7879
25 1B5E DCM 31.7073
Pocket No.: 2; Query (leader) PDB : 1AIQ; Ligand: CB3; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 1aiq.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4L9Z OXL 2.94985
2 2E40 LGC 3.78788
3 4RJK TDL 4.16667
4 4CDN FAD 4.54545
5 5WS9 ATP 4.54545
6 4OB6 S2T 5.30303
7 2FR1 NDP 7.57576
8 3WUR O4B 10.5263
Pocket No.: 3; Query (leader) PDB : 1AIQ; Ligand: UMP; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 1aiq.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1PZM 5GP 0.947867
2 2VL8 CTS 1.89394
3 5UQK U2F 2.27273
4 2WZG UPG 3.78788
5 4C2C ALA ALA ALA 3.78788
6 6F3M NAD 3.78788
7 5YU3 NAD 4.16667
8 5YU3 PRO 4.16667
9 2D24 XYS XYS 4.54545
10 5WHT SIA GAL 5.07246
11 2VBU CDP 5.14706
12 4OUJ LBT 5.30303
13 2DFV NAD 6.06061
14 5JQ1 ZPF 6.2069
15 1GAR U89 9.90566
16 1QKQ MAN 11.9718
Pocket No.: 4; Query (leader) PDB : 1AIQ; Ligand: CB3; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 1aiq.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5JIB OIA 4.92424
2 2J8Z NAP 19.3182
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