Receptor
PDB id Resolution Class Description Source Keywords
1H5R 1.9 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH THIMIDINE AND GLUCOSE-1-PHOSPATE ESCHERICHIA COLI TRANSFERASE PYROPHOSPHATASE NUCLEOTIDE SUGAR METHABOLISM
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES SUPPORT A SEQUENTIAL-ORDERED BI BI CATALYTIC MECHANISM FOR ESCHERICHIA COLI GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE J.MOL.BIOL. V. 313 831 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G1P A:1294;
B:1294;
C:1294;
D:1294;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
260.136 C6 H13 O9 P C([C@...
SO4 A:1295;
A:1296;
B:1295;
C:1295;
D:1295;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
THM A:1292;
A:1293;
B:1292;
B:1293;
C:1292;
C:1293;
D:1292;
D:1293;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
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
1H5R 1.9 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH THIMIDINE AND GLUCOSE-1-PHOSPATE ESCHERICHIA COLI TRANSFERASE PYROPHOSPHATASE NUCLEOTIDE SUGAR METHABOLISM
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES SUPPORT A SEQUENTIAL-ORDERED BI BI CATALYTIC MECHANISM FOR ESCHERICHIA COLI GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE J.MOL.BIOL. V. 313 831 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1H5R - THM C10 H14 N2 O5 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1H5R - THM C10 H14 N2 O5 CC1=CN(C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1H5R - THM C10 H14 N2 O5 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G1P; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 XGP 1 1
2 M1P 1 1
3 G1P 1 1
4 GL1 1 1
5 R1P 0.852941 0.904762
6 GP1 0.533333 0.833333
7 GFP 0.533333 0.909091
8 TRE 0.525 0.697674
9 MBG 0.512195 0.674419
10 GYP 0.512195 0.674419
11 MMA 0.512195 0.674419
12 AMG 0.512195 0.674419
13 T6P 0.5 0.930233
14 G16 0.5 0.928571
15 GN1 0.480769 0.754717
16 NG1 0.480769 0.754717
17 MVP 0.472727 0.888889
18 YO5 0.454545 0.883721
19 GPM 0.454545 0.883721
20 2M8 0.44 0.714286
21 ALX 0.434783 1
22 BNX 0.434783 1
23 GMB 0.433962 0.928571
24 56N 0.431373 0.697674
25 RGG 0.428571 0.690476
26 GAT 0.423077 0.6
27 MAN BMA 0.423077 0.697674
28 GLA BGC 0.423077 0.697674
29 MLB 0.423077 0.697674
30 GLA BMA 0.423077 0.697674
31 GLA GLC 0.423077 0.697674
32 BGC GLA 0.423077 0.697674
33 GAL GAL 0.423077 0.697674
34 LAK 0.423077 0.697674
35 BMA GLA 0.423077 0.697674
36 MK0 0.42029 0.75
37 DEG 0.42 0.617021
38 GAL PHB 0.418182 0.681818
39 MAN MMA 0.415094 0.666667
40 BGC BGC 0.411765 0.697674
41 GLA MBG 0.411765 0.666667
42 MAN MAN 0.411765 0.697674
43 2M4 0.411765 0.697674
44 LAT GLA 0.411765 0.697674
45 SER MAN 0.407407 0.625
46 MAN MAN MAN 0.407407 0.697674
47 GLC GLC GLC GLC BGC 0.407407 0.697674
48 GLC GLC GLC GLC GLC BGC 0.407407 0.697674
49 GLC GLC GLC 0.407407 0.697674
50 EBG 0.403846 0.630435
51 N9S 0.403846 0.697674
52 LB2 0.403846 0.697674
53 M3M 0.403846 0.697674
54 LAT 0.403846 0.697674
55 LBT 0.403846 0.697674
56 BGC GLC 0.403846 0.697674
57 BGC GAL 0.403846 0.697674
58 BMA GAL 0.403846 0.697674
59 GAL BGC 0.403846 0.697674
60 CBK 0.403846 0.697674
61 EBQ 0.403846 0.630435
62 GAL GLC 0.403846 0.697674
63 MAB 0.403846 0.697674
64 GLA GAL 0.403846 0.697674
65 BMA BMA 0.403846 0.697674
66 GLC GAL 0.403846 0.697674
67 B2G 0.403846 0.697674
68 CBI 0.403846 0.697674
69 MAL MAL 0.403846 0.681818
70 MAN GLC 0.403846 0.697674
71 BGC BMA 0.403846 0.697674
72 MAL 0.403846 0.697674
73 GLA GLA 0.403846 0.697674
74 GLC BGC 0.403846 0.697674
75 SUP 0.403226 0.888889
76 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 FDM 0.536232 0.8
17 NYM 0.536232 0.835616
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 ATM 0.513514 0.779221
23 DUR 0.508197 0.952381
24 0TT 0.506494 0.926471
25 DT DT DT 0.5 0.833333
26 3YN 0.5 0.837838
27 3R2 0.494118 0.826667
28 TDX 0.494118 0.849315
29 18T 0.494118 0.837838
30 1JB 0.494118 0.837838
31 TRH 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 T3F 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 DWN 0.482759 0.815789
40 5HU 0.478873 0.873239
41 T46 0.477273 0.837838
42 0N2 0.477273 0.805195
43 AZD 0.475 0.792208
44 DT DT PST 0.47191 0.813333
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 AKM 0.456522 0.775
52 FNF 0.456522 0.826667
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 ADS THS THS THS 0.411215 0.746988
70 DPB 0.407407 0.783784
71 TPE 0.406593 0.802632
72 B86 0.405797 0.84507
73 5BT 0.405797 0.84507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H5R; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1h5r.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1H5R; Ligand: G1P; Similar sites found: 36
This union binding pocket(no: 2) in the query (biounit: 1h5r.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5O4J PJL 0.03294 0.40063 None
2 4O33 TZN 0.04526 0.40354 1.70648
3 4O33 3PG 0.04526 0.40354 1.70648
4 4GID 0GH 0.03482 0.41403 2.04778
5 2Z48 A2G 0.008849 0.41347 2.38908
6 4AMV F6R 0.006286 0.41325 2.38908
7 1ZPD DPX 0.02173 0.40509 2.38908
8 5MW4 5JU 0.02244 0.41013 2.73038
9 2PFZ PCA 0.01458 0.4033 2.73038
10 1QPR PPC 0.01656 0.40086 3.16901
11 2OEG UPG 0.009248 0.41624 3.41297
12 5E9H MLI 0.01046 0.41367 3.75427
13 3ZLB ANP 0.01057 0.41184 3.75427
14 2ZAT NAP 0.02609 0.40236 3.84615
15 3OJF NDP 0.03395 0.40203 3.89105
16 3OJF IMJ 0.04721 0.40015 3.89105
17 1MOQ GLP 0.01224 0.40362 4.09556
18 1JV1 UD1 0.0007123 0.47964 4.43686
19 4BMO FMN 0.02292 0.40003 5.04202
20 1QPG MAP 0.01384 0.40929 5.46075
21 3K8D KDO 0.004078 0.40091 7.95455
22 1QG6 TCL 0.04326 0.40378 8.04598
23 1QG6 NAD 0.04326 0.40378 8.04598
24 3OH3 UAD 0.01107 0.41548 9.21502
25 4D04 NAP 0.04768 0.41308 9.89761
26 2CI5 HCS 0.01228 0.40717 13.0282
27 1YP4 ADQ 0.00001174 0.5597 23.8908
28 4KQL 1SG 0.005992 0.44435 30.0341
29 1FWY UD1 0.0005062 0.47094 30.3754
30 1HV9 UD1 0.00128 0.45189 30.3754
31 2X65 M1P 0.000005881 0.51851 33.3333
32 2PA4 UPG 0.00000002275 0.70102 34.1297
33 4G87 UD1 0.00007251 0.5285 34.471
34 4JD0 1KH 0.0003258 0.48981 37.4502
35 3JUK UPG 0.000000003328 0.73434 44.8399
36 4Y7U 491 0.005814 0.42603 47.1861
Pocket No.: 3; Query (leader) PDB : 1H5R; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1h5r.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1H5R; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1h5r.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1H5R; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1h5r.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1H5R; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1h5r.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1H5R; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1h5r.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1H5R; Ligand: THM; Similar sites found: 29
This union binding pocket(no: 8) in the query (biounit: 1h5r.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5WDR GNP 0.01186 0.41802 None
2 1GZF ADP 0.01447 0.40223 1.4218
3 5FJJ MAN 0.01078 0.45364 2.04778
4 4MFZ MFK 0.01546 0.41499 2.38908
5 5G5G MCN 0.02927 0.40986 2.62009
6 5MW4 5JU 0.03764 0.40783 2.73038
7 4KQI RBZ 0.03578 0.40008 2.73038
8 1N4W FAD 0.01833 0.42697 3.07167
9 1F76 FMN 0.02618 0.40081 3.41297
10 2B4G FMN 0.02838 0.40037 3.41297
11 2Q8Z NUP 0.0196 0.40423 4.43686
12 5UWP GNP 0.01751 0.41094 4.64135
13 3ZH4 FLC 0.00711 0.41381 4.77816
14 3WYF GTP 0.01872 0.40948 4.77816
15 3M1I GTP 0.02633 0.40068 4.77816
16 1WQ1 AF3 0.01412 0.40235 4.81928
17 4HAT GNP 0.01997 0.40807 5.09259
18 2FZH DH1 0.03565 0.40995 5.33981
19 3GJX GTP 0.02236 0.40425 5.80205
20 1IBR GNP 0.01952 0.40721 6.14334
21 3LZW FAD 0.04485 0.40202 6.48464
22 2B6N ALA PRO THR 0.008386 0.42317 6.83453
23 3AI7 TPP 0.02149 0.40511 7.16724
24 4NS0 PIO 0.013 0.40867 7.5188
25 4MFL MFK 0.02947 0.40971 7.84983
26 4JB1 FAD 0.02133 0.4275 8.87372
27 4JB1 NAP 0.02063 0.4275 8.87372
28 4JAL SAH 0.014 0.40478 10.1796
29 2RGO FAD 0.03715 0.4054 18.7713
Pocket No.: 9; Query (leader) PDB : 1H5R; Ligand: THM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1h5r.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1H5R; Ligand: G1P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1h5r.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1H5R; Ligand: G1P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1h5r.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1H5R; Ligand: G1P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1h5r.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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