Receptor
PDB id Resolution Class Description Source Keywords
1G0R 1.87 Å EC: 2.7.7.24 THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATI GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE (RMLA). THYMIDINE1 -PHOSPHATE COMPLEX. PSEUDOMONAS AERUGINOSA L-RHAMNOSE NUCLEOTIDYLTRANSFERASE PYROPHOSPHORYLASE THYMIDYLYLTRANSFERASE ALLOSTERY TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATION OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFE (RMLA). EMBO J. V. 19 6652 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G1P A:2500;
B:2501;
C:2502;
D:2503;
E:2504;
G:2505;
H:2506;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
submit data
260.136 C6 H13 O9 P C([C@...
SO4 A:2507;
A:2508;
B:2510;
B:2511;
B:2528;
C:2509;
C:2513;
C:2515;
D:2512;
D:2514;
D:2516;
D:2517;
E:2520;
E:2527;
F:2519;
F:2521;
F:2522;
F:2524;
G:2523;
G:2525;
H:2518;
H:2526;
H:2529;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
THM A:2530;
A:2538;
B:2531;
B:2539;
C:2532;
C:2540;
D:2533;
D:2541;
E:2534;
E:2542;
F:2535;
F:2543;
G:2536;
G:2544;
H:2537;
H:2545;
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
242.229 C10 H14 N2 O5 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: G1P; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 G1P 1 1
2 GL1 1 1
3 XGP 1 1
4 M1P 1 1
5 R1P 0.852941 0.904762
6 JV4 0.675 0.904762
7 GFP 0.533333 0.909091
8 RI2 0.533333 0.837209
9 GP1 0.533333 0.833333
10 TRE 0.525 0.697674
11 AMG 0.512195 0.674419
12 MMA 0.512195 0.674419
13 GYP 0.512195 0.674419
14 MBG 0.512195 0.674419
15 T6P 0.5 0.930233
16 G16 0.5 0.928571
17 GN1 0.480769 0.754717
18 NG1 0.480769 0.754717
19 MVP 0.472727 0.888889
20 BQZ 0.456522 0.707317
21 YO5 0.454545 0.883721
22 GPM 0.454545 0.883721
23 2M8 0.44 0.714286
24 ALX 0.434783 1
25 BNX 0.434783 1
26 GMB 0.433962 0.928571
27 56N 0.431373 0.697674
28 RGG 0.428571 0.690476
29 GAT 0.423077 0.6
30 BGC GLA 0.423077 0.697674
31 BMA GLA 0.423077 0.697674
32 GLA GLC 0.423077 0.697674
33 LAK 0.423077 0.697674
34 MAN MAN 0.423077 0.697674
35 GLA BGC 0.423077 0.697674
36 MLB 0.423077 0.697674
37 GAL GLC 0.423077 0.697674
38 MAN BMA 0.423077 0.697674
39 GAL GAL 0.423077 0.697674
40 GLA BMA 0.423077 0.697674
41 MK0 0.42029 0.75
42 DEG 0.42 0.617021
43 GAL PHB 0.418182 0.681818
44 BMA MAN 0.411765 0.697674
45 BGC GLC 0.411765 0.697674
46 GLA MBG 0.411765 0.666667
47 2M4 0.411765 0.697674
48 LAT GLA 0.411765 0.697674
49 GLC GLC GLC GLC BGC 0.407407 0.697674
50 BMA MAN MAN 0.407407 0.697674
51 GLC GLC GLC GLC GLC BGC 0.407407 0.697674
52 MAL 0.403846 0.697674
53 EBG 0.403846 0.630435
54 GLC GLC 0.403846 0.697674
55 GLA GAL 0.403846 0.697674
56 GLA GLA 0.403846 0.697674
57 CBK 0.403846 0.697674
58 EBQ 0.403846 0.630435
59 LBT 0.403846 0.697674
60 BGC BMA 0.403846 0.697674
61 LB2 0.403846 0.697674
62 CBI 0.403846 0.697674
63 MAB 0.403846 0.697674
64 GAL BGC 0.403846 0.697674
65 GLC GAL 0.403846 0.697674
66 BMA BMA 0.403846 0.697674
67 MAN GLC 0.403846 0.697674
68 B2G 0.403846 0.697674
69 M3M 0.403846 0.697674
70 BGC GAL 0.403846 0.697674
71 N9S 0.403846 0.697674
72 NGR 0.403846 0.697674
73 GLC BGC 0.403846 0.697674
74 BMA GAL 0.403846 0.697674
75 LAT 0.403846 0.697674
76 SUP 0.403226 0.888889
77 GAL FUC 0.4 0.697674
Ligand no: 2; Ligand: THM; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 THM 1 1
2 LLT 1 1
3 0DN 0.777778 0.923077
4 TXS 0.704918 0.869565
5 TMP 0.693548 0.859155
6 T3S 0.68254 0.869565
7 TYD 0.641791 0.873239
8 ID2 0.637931 0.910448
9 T3P 0.629032 0.84507
10 TBD 0.623188 0.837838
11 AZZ 0.609375 0.857143
12 TTP 0.605634 0.873239
13 BVD 0.587302 0.953846
14 TTP MG 0.575342 0.871429
15 BTD 0.550725 0.873239
16 3DT 0.540984 0.953846
17 NYM 0.536232 0.835616
18 FDM 0.536232 0.8
19 THP 0.528571 0.84507
20 WMJ 0.525 0.78481
21 DAU 0.52381 0.863014
22 DT DT DT 0.518519 0.847222
23 TLO 0.518519 0.849315
24 ATM 0.513514 0.779221
25 9RC 0.512195 0.743902
26 DUR 0.508197 0.952381
27 0TT 0.506494 0.926471
28 3YN 0.5 0.837838
29 18T 0.494118 0.837838
30 3R2 0.494118 0.826667
31 TDX 0.494118 0.849315
32 TRH 0.494118 0.837838
33 1JB 0.494118 0.837838
34 MCY 0.492308 0.925373
35 74W 0.488636 0.775
36 74X 0.488636 0.775
37 DT DT DT DT DT 0.488372 0.824324
38 ATY 0.487179 0.824324
39 T3Q 0.482759 0.815789
40 DWN 0.482759 0.815789
41 T3F 0.482759 0.815789
42 5HU 0.478873 0.873239
43 0N2 0.477273 0.805195
44 DT DT PST 0.477273 0.802632
45 T46 0.477273 0.837838
46 AZD 0.475 0.792208
47 0FX 0.47191 0.815789
48 MMF 0.47191 0.815789
49 UFP 0.464789 0.786667
50 2DT 0.463768 0.833333
51 QDM 0.461538 0.805195
52 BRU 0.458333 0.786667
53 AKM 0.456522 0.775
54 FNF 0.456522 0.826667
55 JHZ 0.456522 0.794872
56 1YF 0.456522 0.826667
57 5IU 0.452055 0.786667
58 4TG 0.451613 0.826667
59 BVP 0.435897 0.821918
60 T5A 0.431373 0.756098
61 TMC 0.426471 0.882353
62 ABT 0.425287 0.772152
63 DCZ 0.424242 0.880597
64 LDC 0.424242 0.880597
65 QUH 0.42 0.815789
66 FUH 0.42 0.815789
67 4TA 0.419048 0.743902
68 D3T 0.417722 0.847222
69 DT ME6 DT 0.415842 0.802632
70 5MD 0.411765 0.953125
71 DPB 0.407407 0.783784
72 TPE 0.406593 0.802632
73 5BT 0.405797 0.84507
74 B86 0.405797 0.84507
75 ADS THS THS THS 0.40367 0.738095
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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