Receptor
PDB id Resolution Class Description Source Keywords
2O1S 2.4 Å EC: 2.2.1.7 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE (DXS) FROM ESCHERICHIA COLI ESCHERICHIA COLI DXS THIAMINE ISOPRENOID TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE, A CRUCIAL ENZYME FOR ISOPRENOIDS BIOSYNTHESIS. J.BIOL.CHEM. V. 282 2676 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DPO B:4001;
D:4002;
 Invalid;
Invalid;
 none;
none;
 submit data
173.943 O7 P2 [O-]P...
K A:2001;
B:2002;
C:2003;
D:2004;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
MG A:1001;
B:1002;
C:1003;
D:1004;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
TDP A:3001;
C:3002;
 Valid;
Valid;
 none;
none;
 submit data
424.306 C12 H18 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2O1S 2.4 Å EC: 2.2.1.7 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE (DXS) FROM ESCHERICHIA COLI ESCHERICHIA COLI DXS THIAMINE ISOPRENOID TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE, A CRUCIAL ENZYME FOR ISOPRENOIDS BIOSYNTHESIS. J.BIOL.CHEM. V. 282 2676 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2O1S - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2O1S - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2O1S - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TDP; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 TDP 1 1
2 TPP 0.84 0.985714
3 V4E 0.797468 0.985714
4 TPS 0.77027 0.942857
5 TMV 0.75 0.944444
6 VNP 0.703704 0.945205
7 N1T 0.674699 1
8 2TP 0.609195 0.918919
9 VIB 0.605263 0.760563
10 5SR 0.582418 0.958333
11 FTP 0.574713 0.847222
12 O2T 0.546392 0.896104
13 PYI 0.483871 0.873239
14 TDW 0.474227 0.958333
15 HTL 0.474227 0.945205
16 THV 0.46 0.945205
17 TD6 0.457143 0.907895
18 WWF 0.455446 0.92
19 TOG 0.451923 0.907895
20 TPW 0.451613 0.885714
21 THY 0.45098 0.932432
22 TD9 0.448598 0.907895
23 TD8 0.448598 0.907895
24 THW 0.447619 0.945205
25 TDL 0.446602 0.884615
26 TDK 0.442308 0.907895
27 D7K 0.415929 0.896104
28 TPU 0.410526 0.828947
29 R1T 0.405941 0.873239
30 S1T 0.405941 0.873239
31 T6F 0.403509 0.884615
32 T5X 0.403509 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O1S; Ligand: TDP; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 2o1s.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AHC TPP 0.00004787 0.52486 1.12721
2 2C42 PYR 0.008527 0.41879 1.44928
3 1RP7 TZD 0.0000001582 0.51366 1.77134
4 3AI7 TPP 0.000000006197 0.6976 2.0934
5 5A0U CHT 0.01708 0.40523 2.0934
6 1YBH P22 0.004567 0.4242 2.71186
7 2YIC TPP 0.00005012 0.4259 2.73752
8 3IAE D7K 0.00008433 0.40315 3.15789
9 2UZ1 TPP 0.00004968 0.43751 3.19716
10 1V5F FAD 0.004188 0.46206 3.39559
11 2VBF TPP 0.00002327 0.53783 3.50877
12 4KQL 1SG 0.02559 0.40553 3.50877
13 3EYA TDP 0.0002214 0.41329 3.64299
14 2NXW TPP 0.0001504 0.50455 3.89381
15 4JGT PYR 0.02872 0.40225 4.01338
16 2VK4 TPP 0.00002529 0.53043 4.4405
17 1QPB PYM 0.00002328 0.44032 4.83092
18 1QPB TPP 0.00002328 0.44032 4.83092
19 1T9D P22 0.003829 0.43797 4.83092
20 1ITZ TPP 0.000002312 0.49914 5.31401
21 2Q28 TPP 0.003618 0.43061 6.02837
22 2IHT TPP 0.0004493 0.47258 6.60225
23 1UPA TPP 0.0003957 0.40917 6.60225
24 2C31 TZD 0.003353 0.47149 6.8662
25 2C31 ADP 0.003275 0.47141 6.8662
26 1R9J TPP 0.00000118 0.50894 7.08535
27 1ZPD DPX 0.0001014 0.50786 7.74648
28 4RJK TPP 0.0002818 0.40341 8.4063
29 3O9L LPN 0.02871 0.40306 10.7955
30 1TKB N1T 0.00000107 0.61014 11.7552
31 5ND5 TPP 0.000001402 0.50288 13.3655
32 2R5N RP5 0.000003396 0.58616 14.1707
33 2R5N TPP 0.000003697 0.58269 14.1707
34 2R5N R5P 0.000003789 0.58218 14.1707
35 1QS0 TDP 0.0001025 0.49193 27.5148
36 2OZL TPP 0.0000005177 0.59838 29.0323
37 1UMD TDP COI 0.00002795 0.52842 29.321
38 3EXH TPP 0.000000758 0.53398 30.0912
39 3DVA TPW 0.00001306 0.45817 32.6154
40 1W85 TDP 0.00001478 0.48467 32.716
Pocket No.: 2; Query (leader) PDB : 2O1S; Ligand: TDP; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 2o1s.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HWW AKG 0.004859 0.41025 2.51799
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