Receptor
PDB id Resolution Class Description Source Keywords
3AHE 2.1 Å EC: 4.1.2.22 PHOSPHOKETOLASE FROM BIFIDOBACTERIUM BREVE COMPLEXED WITH DIHYDROXYETHYL THIAMINE DIPHOSPHATE BIFIDOBACTERIUM BREVE THIAMINE DIPHOSPHATE-DEPENDENT ENZYME ALPHA-BETA FOLD HOMODIHYDROXYETHYL THIAMINE DIPHOSPHATE LYASE
Ref.: CRYSTAL STRUCTURES OF PHOSPHOKETOLASE: THIAMINE DIPHOSPHATE-DEPENDENT DEHYDRATION MECHANISM J.BIOL.CHEM. V. 285 34279 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PE A:840;
 Invalid;
 none;
 submit data
414.488 C18 H38 O10 C(COC...
EDO A:829;
A:830;
A:831;
A:832;
A:833;
A:834;
A:835;
A:836;
A:837;
A:838;
A:839;
 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)...
MG A:826;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
NA A:828;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
THD A:827;
 Valid;
 none;
 submit data
484.358 C14 H22 N4 O9 P2 S Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AHC 1.7 Å EC: 4.1.2.22 RESTING FORM OF PHOSPHOKETOLASE FROM BIFIDOBACTERIUM BREVE BIFIDOBACTERIUM BREVE THIAMINE DIPHOSPHATE-DEPENDENT ENZYME ALPHA-BETA FOLD HOMOLIGAND-FREE STRUCTURE LYASE
Ref.: CRYSTAL STRUCTURES OF PHOSPHOKETOLASE: THIAMINE DIPHOSPHATE-DEPENDENT DEHYDRATION MECHANISM J.BIOL.CHEM. V. 285 34279 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3AHE - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
2 3AHG - HTD C12 H18 N4 O7 P2 S Cc1ncc2c(n....
3 3AHJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 3AHC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 3AHI - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
6 3AHF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
7 3AHH - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
8 3AHD - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI7 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 3AHE - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
3 3AHG - HTD C12 H18 N4 O7 P2 S Cc1ncc2c(n....
4 3AHJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 3AHC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
6 3AHI - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
7 3AHF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 3AHH - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
9 3AHD - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI7 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 3AHE - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
3 3AHG - HTD C12 H18 N4 O7 P2 S Cc1ncc2c(n....
4 3AHJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 3AHC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
6 3AHI - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
7 3AHF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 3AHH - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
9 3AHD - HTL C14 H21 N4 O8 P2 S Cc1c(sc([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THD; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 8N9 1 1
2 THD 1 1
3 TDN 0.864198 0.9375
4 TDM 0.804878 0.936709
5 TD7 0.804598 0.914634
6 TZD 0.682353 0.855422
7 8FL 0.55914 0.865854
8 8EL 0.55914 0.865854
9 QSP 0.528302 0.939024
10 ZP1 0.491071 0.927711
11 8EF 0.445545 0.809524
12 TPU 0.443299 0.752941
13 TPW 0.424242 0.775
14 S1T 0.423077 0.7875
15 R1T 0.423077 0.7875
16 1TP 0.422018 0.890244
17 TDW 0.419048 0.864198
18 PYI 0.411765 0.743902
19 TPP 0.411765 0.839506
20 1U0 0.411215 0.8375
21 G8G 0.405941 0.804878
22 HTL 0.40566 0.853659
23 TOG 0.401786 0.845238
24 THY 0.4 0.843373
Similar Ligands (3D)
Ligand no: 1; Ligand: THD; Similar ligands found: 14
No: Ligand Similarity coefficient
1 THV 0.9427
2 TDP COI 0.9178
3 AUJ 0.9160
4 WWF 0.9148
5 5SR 0.8958
6 8EO 0.8842
7 TDL 0.8823
8 TDP 0.8812
9 TPP PYR 0.8807
10 TD6 0.8719
11 THW 0.8686
12 TDK 0.8625
13 HE3 0.8624
14 TD8 0.8579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AHC; Ligand: TPP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3ahc.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1ITZ TPP 7.85185
Pocket No.: 2; Query (leader) PDB : 3AHC; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ahc.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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