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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 ic50 = 0.073 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 ic50 = 0.21 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL ic50 = 1.14 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 ic50 = 0.073 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 ic50 = 0.21 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL ic50 = 1.14 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 ic50 = 0.073 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 ic50 = 0.21 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL ic50 = 1.14 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: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 XGP 1 1
2 GL1 1 1
3 M1P 1 1
4 G1P 1 1
5 R1P 0.852941 0.904762
6 RI2 0.533333 0.837209
7 GFP 0.533333 0.909091
8 GP1 0.533333 0.833333
9 TRE 0.525 0.697674
10 MMA 0.512195 0.674419
11 MBG 0.512195 0.674419
12 GYP 0.512195 0.674419
13 AMG 0.512195 0.674419
14 T6P 0.5 0.930233
15 G16 0.5 0.928571
16 GN1 0.480769 0.754717
17 NG1 0.480769 0.754717
18 MVP 0.472727 0.888889
19 BQZ 0.456522 0.707317
20 YO5 0.454545 0.883721
21 GPM 0.454545 0.883721
22 2M8 0.44 0.714286
23 BNX 0.434783 1
24 ALX 0.434783 1
25 GMB 0.433962 0.928571
26 56N 0.431373 0.697674
27 RGG 0.428571 0.690476
28 BGC GLC 0.423077 0.697674
29 BGC GLA 0.423077 0.697674
30 MLB 0.423077 0.697674
31 GLC BGC 0.423077 0.697674
32 GAL GAL 0.423077 0.697674
33 GLA GLC 0.423077 0.697674
34 GLC GLC 0.423077 0.697674
35 MAN BMA 0.423077 0.697674
36 GAL GLC 0.423077 0.697674
37 LAK 0.423077 0.697674
38 BMA GLA 0.423077 0.697674
39 GLA BGC 0.423077 0.697674
40 MAN MAN 0.423077 0.697674
41 GLA BMA 0.423077 0.697674
42 GAT 0.423077 0.6
43 BMA MAN 0.423077 0.697674
44 MK0 0.42029 0.75
45 DEG 0.42 0.617021
46 GAL PHB 0.418182 0.681818
47 MAN MMA 0.415094 0.666667
48 GLA MBG 0.411765 0.666667
49 LAT GLA 0.411765 0.697674
50 2M4 0.411765 0.697674
51 GLC GLC GLC GLC BGC 0.407407 0.697674
52 GLC GLC GLC 0.407407 0.697674
53 GLC GLC GLC GLC GLC BGC 0.407407 0.697674
54 MAN MAN MAN 0.407407 0.697674
55 BMA MAN MAN 0.407407 0.697674
56 LAT 0.403846 0.697674
57 BGC BMA 0.403846 0.697674
58 GLC GAL 0.403846 0.697674
59 MAN GLC 0.403846 0.697674
60 NGR 0.403846 0.697674
61 MAB 0.403846 0.697674
62 N9S 0.403846 0.697674
63 MAL 0.403846 0.697674
64 GLA GAL 0.403846 0.697674
65 GAL BGC 0.403846 0.697674
66 BGC GAL 0.403846 0.697674
67 EBG 0.403846 0.630435
68 M3M 0.403846 0.697674
69 BMA GAL 0.403846 0.697674
70 LBT 0.403846 0.697674
71 CBK 0.403846 0.697674
72 LB2 0.403846 0.697674
73 B2G 0.403846 0.697674
74 GLA GLA 0.403846 0.697674
75 EBQ 0.403846 0.630435
76 CBI 0.403846 0.697674
77 SUP 0.403226 0.888889
78 GAL FUC 0.4 0.697674
Ligand no: 2; Ligand: THM; Similar ligands found: 73
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 BTD 0.550725 0.873239
15 3DT 0.540984 0.953846
16 NYM 0.536232 0.835616
17 FDM 0.536232 0.8
18 THP 0.528571 0.84507
19 WMJ 0.525 0.78481
20 DAU 0.52381 0.863014
21 TLO 0.518519 0.849315
22 DT DT DT 0.518519 0.847222
23 ATM 0.513514 0.779221
24 DUR 0.508197 0.952381
25 0TT 0.506494 0.926471
26 3YN 0.5 0.837838
27 1JB 0.494118 0.837838
28 TDX 0.494118 0.849315
29 3R2 0.494118 0.826667
30 TRH 0.494118 0.837838
31 18T 0.494118 0.837838
32 MCY 0.492308 0.925373
33 74W 0.488636 0.775
34 74X 0.488636 0.775
35 DT DT DT DT DT 0.488372 0.824324
36 ATY 0.487179 0.824324
37 DWN 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 T3F 0.482759 0.815789
40 5HU 0.478873 0.873239
41 DT DT PST 0.477273 0.802632
42 T46 0.477273 0.837838
43 0N2 0.477273 0.805195
44 AZD 0.475 0.792208
45 MMF 0.47191 0.815789
46 0FX 0.47191 0.815789
47 UFP 0.464789 0.786667
48 2DT 0.463768 0.833333
49 QDM 0.461538 0.805195
50 BRU 0.458333 0.786667
51 FNF 0.456522 0.826667
52 AKM 0.456522 0.775
53 1YF 0.456522 0.826667
54 JHZ 0.456522 0.794872
55 5IU 0.452055 0.786667
56 4TG 0.451613 0.826667
57 BVP 0.435897 0.821918
58 T5A 0.431373 0.756098
59 TMC 0.426471 0.882353
60 ABT 0.425287 0.772152
61 DCZ 0.424242 0.880597
62 LDC 0.424242 0.880597
63 QUH 0.42 0.815789
64 FUH 0.42 0.815789
65 4TA 0.419048 0.743902
66 D3T 0.417722 0.847222
67 DT ME6 DT 0.415842 0.802632
68 5MD 0.411765 0.953125
69 DPB 0.407407 0.783784
70 TPE 0.406593 0.802632
71 5BT 0.405797 0.84507
72 B86 0.405797 0.84507
73 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: 63
This union binding pocket(no: 1) in the query (biounit: 4asj.bio1) has 94 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 5NNT DPV None
3 6BOC RIM None
4 6BKK 308 None
5 6BOC EU7 None
6 6BKL RIM None
7 1UO5 PIH None
8 6BKL EU7 None
9 1RL4 BL5 1.06383
10 4DDY DN6 1.52091
11 1Q7E MET 1.70648
12 2B6N ALA PRO THR 1.79856
13 4WGF HX2 1.95122
14 3E70 GDP 2.38908
15 1TKU 5RP 2.94118
16 3B9Z CO2 3.07167
17 5NM7 GLY 3.38346
18 5FJJ MAN 3.41297
19 4G86 BNT 3.52113
20 3UN3 G16 3.75427
21 4V3I ASP LEU THR ARG PRO 3.89105
22 1T10 F6P 4.09556
23 2YFB SIN 4.26357
24 4UCC ZKW 4.29185
25 4WEI GLC GAL 4.33213
26 2GWH PCI 4.43686
27 4LIK CIT 4.43686
28 1M2Z BOG 4.66926
29 5OSW DIU 4.77816
30 5FPN KYD 4.77816
31 2BO4 FLC 4.77816
32 5FPE 3TR 4.77816
33 3KL3 DHI 4.77816
34 5LX9 OLB 4.77816
35 1JGS SAL 5.07246
36 2VAR AMP 5.11945
37 3WUR O4B 5.26316
38 2YVE MBT 5.40541
39 5A4W QCT 5.66038
40 1XZ3 ICF 5.74713
41 3W9F I3P 5.76923
42 5L3S G 6.14334
43 1XPJ TLA 6.34921
44 3LL5 IP8 6.4257
45 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 6.48464
46 6DZN AE3 7.07965
47 3AI3 SOE 7.22433
48 3TDC 0EU 7.84983
49 4F4S EFO 7.89474
50 2HZL PYR 8.19113
51 1I1Q TRP 8.19113
52 1NU4 MLA 8.24742
53 1T0S BML 9.30233
54 2OG2 MLI 9.89761
55 3KP6 SAL 10.596
56 43CA NPO 11.9658
57 6C0B MLI 12.628
58 5OYH T99 12.9534
59 5Z84 CHD 13.5593
60 5FH7 5XL 14.5161
61 3IWD M2T 19.3548
62 4WG0 CHD 33.3333
63 2G30 ALA ALA PHE 37.5
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: 12
This union binding pocket(no: 3) in the query (biounit: 4asj.bio3) has 133 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 6HT0 GQ8 1.29032
3 5OCQ CIT 1.40351
4 4XDA ADP 2.73038
5 3ZPG 5GP 2.73038
6 3AQT RCO 3.26531
7 3T3Z 9PL 3.41297
8 5N7O 69Y 4.97738
9 5W7B MYR 7.50853
10 1R6N 434 8.53081
11 1Q8Q MAN MMA 12.3016
12 5W97 CHD 13.5593
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: 8
This union binding pocket(no: 5) in the query (biounit: 4asj.bio2) has 132 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 5TVI MYR 2.17391
3 5CHR 4NC 2.18978
4 2NW9 FT6 4.09556
5 2D2F ADP 4.4
6 5M36 9SZ 4.80349
7 2BIF SIN 5.11945
8 3U7Q HCA 11.6041
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: 5
This union binding pocket(no: 7) in the query (biounit: 4asj.bio4) has 94 residues
No: Leader PDB Ligand Sequence Similarity
1 1PVS 7HP 1.06383
2 2FKA BEF 2.32558
3 1GZF NIR 2.36967
4 1WRA PC 3.07167
5 5TI9 NFK 5.46075
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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