Receptor
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
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+]
TPP A:827;
Valid;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
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
Ligand no: 1; Ligand: TPP; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 HTL 0.566667 0.958904
11 TDW 0.566667 0.972222
12 AUJ 0.55914 0.921053
13 N1T 0.556818 0.985714
14 FTP 0.551724 0.835616
15 THV 0.548387 0.958904
16 TPW 0.546512 0.9
17 WWF 0.542553 0.933333
18 TD6 0.540816 0.921053
19 THY 0.536842 0.945946
20 TOG 0.536082 0.921053
21 TDL 0.53125 0.897436
22 THW 0.530612 0.958904
23 TD8 0.53 0.921053
24 TD9 0.53 0.921053
25 TDK 0.525773 0.921053
26 D7K 0.490566 0.909091
27 S1T 0.489362 0.887324
28 R1T 0.489362 0.887324
29 TPU 0.483146 0.842105
30 5SR 0.479167 0.945205
31 T6F 0.476636 0.897436
32 T5X 0.476636 0.897436
33 1U0 0.474227 0.84
34 8PA 0.459459 0.945946
35 8FL 0.457447 0.894737
36 8EO 0.457447 0.92
37 TZD 0.451613 0.883117
38 O2T 0.45098 0.909091
39 TDM 0.443299 0.894737
40 8EL 0.442105 0.894737
41 G8G 0.44086 0.805195
42 TDN 0.415842 0.871795
43 THD 0.411765 0.839506
44 8N9 0.411765 0.839506
45 MP5 0.407895 0.676056
46 TD7 0.40566 0.85
47 DPX 0.4 0.734177
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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