Receptor
PDB id Resolution Class Description Source Keywords
1MP3 2.2 Å EC: 2.7.7.24 L89T VARIANT OF S. ENTERICA RMLA SALMONELLA ENTERICA TRANSFERASE
Ref.: EXPANDING PYRIMIDINE DIPHOSPHOSUGAR LIBRARIES VIA STRUCTURE-BASED NUCLEOTIDYLYLTRANSFERASE ENGINEERIN PROC.NATL.ACAD.SCI.USA V. 99 13397 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TTP A:501;
A:504;
B:502;
B:503;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IIM 2.1 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH TTP SALMONELLA ENTERICA TRANSFERASE
Ref.: STRUCTURE, MECHANISM AND ENGINEERING OF A NUCLEOTIDYLYLTRANSFERASE AS A FIRST STEP TOWARD GLYCORANDOMIZATION. NAT.STRUCT.BIOL. V. 8 545 2001
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
2 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
5 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
17 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
18 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
21 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
22 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
23 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
17 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
18 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
21 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
22 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
23 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TTP; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 TTP 1 1
2 TYD 0.884058 1
3 TMP 0.760563 0.985714
4 TLO 0.722892 0.945205
5 DAU 0.701149 0.932432
6 1JB 0.689655 0.932432
7 18T 0.689655 0.932432
8 TRH 0.689655 0.932432
9 TDX 0.689655 0.945205
10 3R2 0.689655 0.92
11 DWN 0.674157 0.907895
12 3YN 0.674157 0.932432
13 T3Q 0.674157 0.907895
14 T3F 0.674157 0.907895
15 0N2 0.666667 0.896104
16 T46 0.666667 0.932432
17 MMF 0.659341 0.907895
18 0FX 0.659341 0.907895
19 TTP MG 0.646341 0.943662
20 QDM 0.645161 0.896104
21 1YF 0.638298 0.92
22 AKM 0.638298 0.886076
23 JHZ 0.638298 0.884615
24 FNF 0.638298 0.92
25 9RC 0.636364 0.829268
26 4TG 0.631579 0.92
27 TBD 0.62963 0.958904
28 DUT 0.62963 0.957143
29 D3T 0.62963 0.971831
30 T5A 0.61165 0.841463
31 LLT 0.605634 0.873239
32 THM 0.605634 0.873239
33 ATY 0.6 0.945205
34 FUH 0.588235 0.907895
35 QUH 0.588235 0.907895
36 AZD 0.586207 0.907895
37 DT DT DT 0.571429 0.917808
38 UFP 0.56962 0.905405
39 0DN 0.567568 0.833333
40 DCP 0.55814 0.891892
41 BRU 0.54321 0.905405
42 5HU 0.54321 0.971831
43 DUD 0.542169 0.957143
44 DT DT DT DT DT 0.541667 0.945205
45 NYM 0.536585 0.958333
46 FDM 0.536585 0.918919
47 5IU 0.536585 0.905405
48 F6G 0.534091 0.855263
49 ABT 0.531915 0.884615
50 T3P 0.531646 0.943662
51 DT DT PST 0.530612 0.87013
52 THP 0.53012 0.971429
53 D4T 0.528736 0.928571
54 6U4 0.521277 0.848101
55 ATM 0.517241 0.894737
56 7SG 0.512605 0.864198
57 TQP 0.512605 0.864198
58 TXS 0.512195 0.789474
59 TPE 0.510204 0.894737
60 T4K 0.508333 0.853659
61 T5K 0.508333 0.853659
62 T3S 0.5 0.789474
63 BVP 0.5 0.944444
64 8DG 0.489583 0.829268
65 YYY 0.477273 0.891892
66 2DT 0.47561 0.957747
67 4TA 0.469565 0.807229
68 DT ME6 DT 0.468468 0.87013
69 D4D 0.449438 0.928571
70 AZZ 0.447059 0.779221
71 DU 0.447059 0.942857
72 UMP 0.447059 0.942857
73 523 0.442105 0.921053
74 DUP 0.430108 0.930556
75 ADS THS THS THS 0.429752 0.758621
76 UTP 0.428571 0.875
77 8DD 0.424242 0.8125
78 U5F 0.423913 0.875
79 WMJ 0.42 0.761905
80 DDN 0.418605 0.942857
81 8GD 0.418367 0.829268
82 DGT 0.415842 0.759036
83 UC5 0.406593 0.943662
84 ID2 0.402439 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IIM; Ligand: TTP; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 1iim.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3JUK UPG 44.8399
2 3JUK UPG 44.8399
3 3JUK UPG 44.8399
4 3JUK UPG 44.8399
Pocket No.: 4; Query (leader) PDB : 1IIM; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1iim.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1IIM; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1iim.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1IIM; Ligand: TTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1iim.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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