Receptor
PDB id Resolution Class Description Source Keywords
4KXY 1.26 Å EC: 2.2.1.1 HUMAN TRANSKETOLASE IN COMPLEX WITH THDP ANALOGUE (R)-2-(1,2 DIHYDROXYETHYL)-3-DEAZA-THDP HOMO SAPIENS THIAMIN DIPHOSPHATE ENZYME CATALYSIS PENTOSE PHOSPHATE PATTRANSFERASE
Ref.: SUB-ANGSTROM-RESOLUTION CRYSTALLOGRAPHY REVEALS PHY DISTORTIONS THAT ENHANCE REACTIVITY OF A COVALENT E INTERMEDIATE. NAT CHEM V. 5 762 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:1016;
A:714;
A:713;
B:1015;
A:703;
B:1017;
B:1004;
B:1012;
B:1005;
A:712;
B:1001;
B:1010;
A:710;
A:701;
A:717;
B:1002;
B:1011;
B:1008;
A:718;
A:711;
B:1009;
A:702;
A:705;
B:1003;
A:706;
A:715;
A:704;
 Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CA B:1007;
A:707;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
NA A:708;
B:1014;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
SO4 A:716;
B:1013;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
1U0 A:709;
B:1006;
 Valid;
Valid;
 none;
none;
 submit data
483.37 C15 H23 N3 O9 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KXV 0.97 Å EC: 2.2.1.1 HUMAN TRANSKETOLASE IN COVALENT COMPLEX WITH DONOR KETOSE D- 5-PHOSPHATE, CRYSTAL 1 HOMO SAPIENS THIAMIN DIPHOSPHATE ENZYME CATALYSIS PENTOSE PHOSPHATE PATTRANSFERASE
Ref.: SUB-ANGSTROM-RESOLUTION CRYSTALLOGRAPHY REVEALS PHY DISTORTIONS THAT ENHANCE REACTIVITY OF A COVALENT E INTERMEDIATE. NAT CHEM V. 5 762 2013
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 6RJB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 6HA3 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
6 6HAD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
8 4KXU - S6P TDP n/a n/a
9 4KXX - 1Y7 TDP n/a n/a
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 6RJB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 6HA3 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
6 6HAD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
8 4KXU - S6P TDP n/a n/a
9 4KXX - 1Y7 TDP n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 6RJB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 6HA3 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
6 6HAD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
8 4KXU - S6P TDP n/a n/a
9 4KXX - 1Y7 TDP n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1U0; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 1U0 1 1
2 R1T 0.792683 0.941176
3 S1T 0.792683 0.941176
4 TPW 0.555556 0.926471
5 WWF 0.504951 0.833333
6 TDW 0.494949 0.842105
7 TD6 0.490566 0.822785
8 TPP 0.474227 0.84
9 TD8 0.46789 0.822785
10 TD9 0.46789 0.822785
11 TDL 0.466667 0.825
12 THV 0.466019 0.831169
13 HTL 0.465347 0.831169
14 AUJ 0.461538 0.846154
15 THY 0.457143 0.820513
16 TDK 0.448598 0.846154
17 T5X 0.447368 0.871795
18 T6F 0.447368 0.871795
19 TOG 0.444444 0.822785
20 V4E 0.441176 0.84
21 THW 0.440367 0.831169
22 TPU 0.43299 0.769231
23 8PA 0.432203 0.820513
24 D7K 0.422414 0.835443
25 TZD 0.42 0.765432
26 5SR 0.419048 0.794872
27 PYI 0.415842 0.783784
28 TDM 0.413462 0.797468
29 8EL 0.411765 0.775
30 8FL 0.411765 0.775
31 THD 0.411215 0.8375
32 8N9 0.411215 0.8375
33 TDN 0.401869 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: 1U0; Similar ligands found: 4
No: Ligand Similarity coefficient
1 TDP 0.8889
2 TDP COI 0.8869
3 TPP PYR 0.8636
4 TP9 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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