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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: 33
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 HTL 0.474227 0.945205
15 TDW 0.474227 0.958333
16 AUJ 0.47 0.907895
17 THV 0.46 0.945205
18 TD6 0.457143 0.907895
19 WWF 0.455446 0.92
20 TOG 0.451923 0.907895
21 TPW 0.451613 0.885714
22 THY 0.45098 0.932432
23 TD8 0.448598 0.907895
24 TD9 0.448598 0.907895
25 THW 0.447619 0.945205
26 TDL 0.446602 0.884615
27 TDK 0.442308 0.907895
28 D7K 0.415929 0.896104
29 TPU 0.410526 0.828947
30 R1T 0.405941 0.873239
31 S1T 0.405941 0.873239
32 T5X 0.403509 0.884615
33 T6F 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 with APoc: 88
This union binding pocket(no: 1) in the query (biounit: 2o1s.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4WZ8 3W7 0.644122
2 3AHC TPP 1.12721
3 1H16 PYR 1.28824
4 2C42 PYR 1.44928
5 2C42 TPP 1.44928
6 2GMH FAD 1.5411
7 1OZH HE3 1.59011
8 1IZC PYR 1.76991
9 1RP7 TZD 1.77134
10 2WSA 646 1.82648
11 2WSA MYA 1.82648
12 1GPM AMP 1.90476
13 3ITJ CIT 2.07101
14 3AI7 TPP 2.0934
15 5A0U CHT 2.0934
16 5AEW BNL 2.17865
17 4KGD TDP 2.32172
18 4KGD FAD 2.32172
19 5AZC PGT 2.33333
20 4D5G FAD 2.37691
21 4D5G TPP 2.37691
22 4WBD CIT 2.40296
23 3HWW AKG 2.51799
24 1YBH P22 2.71186
25 2YIC TPP 2.73752
26 5ESO TDP 3.13589
27 5ESO ISC 3.13589
28 2X7J TPP 3.1457
29 3IAE D7K 3.15789
30 2UZ1 TPP 3.19716
31 5NM7 GLY 3.38346
32 1V5F TPP 3.39559
33 1V5F FAD 3.39559
34 2VBF TPP 3.50877
35 4KQL 1SG 3.50877
36 3EYA TDP 3.64299
37 2NXW TPP 3.89381
38 2IVN ANP 3.93939
39 5B47 PYR 3.94737
40 5B47 TPP 3.94737
41 4JGT PYR 4.01338
42 2J5V PCA 4.08719
43 2VK4 TPP 4.4405
44 1QPB TPP 4.83092
45 1QPB PYM 4.83092
46 1T9D FAD 4.83092
47 1T9D 1MM 4.83092
48 1T9D PYD 4.83092
49 5WKC AUJ 4.83092
50 1T9D P25 4.83092
51 5WKC TP9 4.83092
52 6DEN G8A 4.83092
53 6DEN TP9 4.83092
54 6DEN FAD 4.83092
55 1T9D P22 4.83092
56 5B48 TDN 4.91803
57 4G86 BNT 4.92958
58 3QDK QDK 5.06993
59 1ITZ TPP 5.31401
60 4USI AKG 5.84416
61 2Q28 TPP 6.02837
62 1UPA TPP 6.60225
63 2IHU TP9 6.60225
64 2IHT TPP 6.60225
65 2C31 TZD 6.8662
66 2C31 ADP 6.8662
67 1R9J TPP 7.08535
68 5EXE 5SR 7.59494
69 3QH2 3NM 7.69231
70 1ZPD DPX 7.74648
71 4RJK TDL 8.4063
72 4RJK TPP 8.4063
73 5C8W PCG 10.4895
74 3O9L LPN 10.7955
75 1TKB N1T 11.7552
76 3FSJ D7K 12.3106
77 5ND5 TPP 13.3655
78 2R5N TPP 14.1707
79 2R5N RP5 14.1707
80 2R5N R5P 14.1707
81 1QS0 TDP 27.5148
82 2OZL TPP 29.0323
83 1UMD TDP COI 29.321
84 1OLS TDP 29.5322
85 3EXH TPP 30.0912
86 4KXV TDP DX5 31.8841
87 3DVA TPW 32.6154
88 1W85 TDP 32.716
Pocket No.: 2; Query (leader) PDB : 2O1S; Ligand: TDP; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 2o1s.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZDM GLY 2.29885
2 3DU4 KAP 2.67857
3 2O1C PPV 4.66667
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