Receptor
PDB id Resolution Class Description Source Keywords
1FXO 1.66 Å EC: 2.7.7.24 THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATION OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE ( RMLA). TMP COMPLEX. PSEUDOMONAS AERUGINOSA RHAMNOSE NUCLEOTIDYLTRANSFERASE PYROPHOSPHORYLASE THYMIDYLYLTRANSFERASE ALLOSTERY
Ref.: THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATION OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE (RMLA). EMBO J. V. 19 6652 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:3700;
C:3800;
C:4000;
D:3900;
D:4800;
D:5000;
D:5100;
D:5200;
E:4700;
E:5700;
E:5800;
F:6700;
G:7700;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TMP A:8500;
A:9507;
B:9500;
B:9508;
C:9501;
C:9509;
D:9502;
D:9510;
E:9503;
E:9511;
F:9504;
F:9512;
G:9505;
G:9513;
H:9506;
H:9514;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
322.208 C10 H15 N2 O8 P CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ASJ 2.25 Å EC: 2.7.7.24 PSEUDOMONAS AERUGINOSA RMLA IN COMPLEX WITH ALLOSTERIC INHIB PSEUDOMONAS AERUGINOSA TRANSFERASE
Ref.: ALLOSTERIC COMPETITIVE INHIBITORS OF THE GLUCOSE-1-THYMIDYLYLTRANSFERASE (RMLA) FROM PSEUDOMONAS AERUG ACS CHEM. BIOL. V. 8 387 2013
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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....
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: TMP; Similar ligands found: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 TMP 1 1
2 TYD 0.80597 0.985714
3 TTP 0.760563 0.985714
4 UFP 0.716418 0.917808
5 TBD 0.708333 0.945205
6 5HU 0.705882 0.957747
7 BRU 0.705882 0.917808
8 TTP MG 0.702703 0.957143
9 5IU 0.695652 0.917808
10 THM 0.693548 0.859155
11 LLT 0.693548 0.859155
12 FDM 0.671429 0.931507
13 NYM 0.671429 0.971831
14 THP 0.661972 0.985507
15 TLO 0.654321 0.931507
16 9RC 0.646341 0.839506
17 0DN 0.646154 0.84507
18 ATM 0.64 0.906667
19 BVP 0.64 0.957747
20 DAU 0.635294 0.918919
21 DT DT DT 0.634146 0.930556
22 TRH 0.623529 0.918919
23 18T 0.623529 0.918919
24 TDX 0.623529 0.931507
25 1JB 0.623529 0.918919
26 3R2 0.623529 0.906667
27 T3F 0.609195 0.894737
28 3YN 0.609195 0.918919
29 DWN 0.609195 0.894737
30 T3Q 0.609195 0.894737
31 0N2 0.602273 0.883117
32 T46 0.602273 0.918919
33 T3P 0.6 0.957143
34 DT DT DT DT DT 0.597701 0.958333
35 MMF 0.595506 0.894737
36 0FX 0.595506 0.894737
37 AKM 0.593407 0.873418
38 DT DT PST 0.58427 0.881579
39 UMP 0.583333 0.956522
40 DU 0.583333 0.956522
41 QDM 0.582418 0.883117
42 1YF 0.576087 0.906667
43 JHZ 0.576087 0.871795
44 FNF 0.576087 0.906667
45 TXS 0.575342 0.8
46 4TG 0.569892 0.906667
47 T3S 0.56 0.8
48 2DT 0.555556 0.971429
49 ATY 0.548781 0.931507
50 DDN 0.547945 0.956522
51 AZD 0.535714 0.894737
52 QUH 0.53 0.894737
53 FUH 0.53 0.894737
54 T5A 0.524272 0.829268
55 DT ME6 DT 0.509804 0.881579
56 DCM 0.506494 0.890411
57 DC 0.506494 0.890411
58 AZZ 0.5 0.789474
59 4TA 0.495327 0.817073
60 ABT 0.483516 0.871795
61 QBT 0.480519 0.915493
62 WMJ 0.477778 0.75
63 ADS THS THS THS 0.477477 0.767442
64 7SG 0.474138 0.851852
65 TQP 0.474138 0.851852
66 T5K 0.470085 0.841463
67 T4K 0.470085 0.841463
68 DUD 0.469136 0.942857
69 UMC 0.467532 0.901408
70 D3T 0.464286 0.957747
71 TPE 0.463158 0.881579
72 D4M 0.461538 0.927536
73 ID2 0.452055 0.786667
74 UC5 0.451219 0.929577
75 DUT 0.447059 0.942857
76 DUP 0.44186 0.916667
77 DUN 0.440476 0.916667
78 DT MA7 DT 0.42623 0.807229
79 8OG 0.425287 0.82716
80 BVD 0.423077 0.821918
81 74W 0.42 0.72093
82 74X 0.42 0.72093
83 5FU 0.4125 0.84
84 D4D 0.411765 0.914286
85 PAX 0.408333 0.839506
86 YYY 0.406977 0.878378
87 DA DT DA DA 0.404959 0.82716
88 BTD 0.404762 0.759494
89 DPB 0.404494 0.890411
90 5BU 0.402439 0.84
91 DUS 0.4 0.820513
92 3DT 0.4 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio1) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio1) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio3) has 133 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio3) has 133 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio2) has 132 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio2) has 132 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio4) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio4) has 94 residues
No: Leader PDB Ligand Sequence Similarity
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