Receptor
PDB id Resolution Class Description Source Keywords
6HAD 1.04 Å EC: 2.2.1.1 HUMAN TRANSKETOLASE VARIANT E160Q HOMO SAPIENS THIAMIN DIPHOSPHATE TPP THDP ENZYME CATALYSIS SUGAR METTRANSFERASE
Ref.: LOW-BARRIER HYDROGEN BONDS IN ENZYME COOPERATIVITY. NATURE V. 573 609 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:701;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
MG A:703;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
CA A:702;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
TDP A:704;
 Valid;
 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
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: TDP; Similar ligands found: 34
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 NDQ 0.647059 0.896104
9 2TP 0.609195 0.918919
10 VIB 0.605263 0.760563
11 5SR 0.582418 0.958333
12 FTP 0.574713 0.847222
13 O2T 0.546392 0.896104
14 PYI 0.483871 0.873239
15 HTL 0.474227 0.945205
16 TDW 0.474227 0.958333
17 AUJ 0.47 0.907895
18 THV 0.46 0.945205
19 TD6 0.457143 0.907895
20 WWF 0.455446 0.92
21 TOG 0.451923 0.907895
22 TPW 0.451613 0.885714
23 THY 0.45098 0.932432
24 TD9 0.448598 0.907895
25 TD8 0.448598 0.907895
26 THW 0.447619 0.945205
27 TDL 0.446602 0.884615
28 TDK 0.442308 0.907895
29 D7K 0.415929 0.896104
30 TPU 0.410526 0.828947
31 S1T 0.405941 0.873239
32 R1T 0.405941 0.873239
33 T6F 0.403509 0.884615
34 T5X 0.403509 0.884615
Similar Ligands (3D)
Ligand no: 1; Ligand: TDP; Similar ligands found: 14
No: Ligand Similarity coefficient
1 TZD 0.9840
2 TP9 0.9719
3 8EO 0.9703
4 8EL 0.9688
5 8EF 0.9680
6 DPX 0.9588
7 8FL 0.9547
8 HTD 0.9474
9 G8G 0.9423
10 TDM 0.9227
11 1U0 0.8889
12 THD 0.8812
13 8N9 0.8650
14 TDN 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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