Receptor
PDB id Resolution Class Description Source Keywords
4KXU 0.98 Å EC: 2.2.1.1 HUMAN TRANSKETOLASE IN COVALENT COMPLEX WITH DONOR KETOSE D- 6-PHOSPHATE 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 A:1013;
A:1011;
A:1003;
A:1002;
A:1010;
A:1007;
A:1012;
A:1001;
A:1008;
A:1005;
A:1004;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
S6P TDP A:1014;
 Valid;
 none;
 submit data
680.414 n/a P(=O)...
NA A:1009;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
MG A:1006;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
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: S6P TDP; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 S6P TDP 1 1
2 1Y7 TDP 0.584746 0.890244
3 TDP DX5 0.537815 0.890244
4 T6F 0.433071 0.869048
5 TOI 0.429577 0.873563
Similar Ligands (3D)
Ligand no: 1; Ligand: S6P TDP; Similar ligands found: 2
No: Ligand Similarity coefficient
1 8ML 0.9504
2 T5X 0.9179
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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