Receptor
PDB id Resolution Class Description Source Keywords
3AHD 1.9 Å EC: 4.1.2.22 PHOSPHOKETOLASE FROM BIFIDOBACTERIUM BREVE COMPLEXED WITH 2- THIAMINE DIPHOSPHATE BIFIDOBACTERIUM BREVE THIAMINE DIPHOSPHATE-DEPENDENT ENZYME ALPHA-BETA FOLD HOMOACETYL 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
EDO A:829;
A:830;
A:831;
A:832;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HTL A:827;
Valid;
none;
submit data
467.351 C14 H21 N4 O8 P2 S Cc1c(...
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+]
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: HTL; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 HTL 1 1
2 5SR 0.709302 0.959459
3 TDW 0.659091 0.986301
4 TDL 0.652174 0.935897
5 TOG 0.638298 0.960526
6 THV 0.637363 0.972973
7 WWF 0.630435 0.947368
8 AUJ 0.630435 0.935065
9 TD6 0.625 0.960526
10 THY 0.623656 0.96
11 THW 0.614583 0.972973
12 TD9 0.612245 0.960526
13 TD8 0.612245 0.960526
14 TDK 0.610526 0.935065
15 T5X 0.567308 0.911392
16 D7K 0.567308 0.923077
17 T6F 0.567308 0.911392
18 TPP 0.566667 0.958904
19 O2T 0.561224 0.948052
20 8PA 0.560748 0.96
21 V4E 0.526316 0.958904
22 TPW 0.516484 0.863014
23 PYI 0.516129 0.851351
24 S1T 0.479592 0.876712
25 R1T 0.479592 0.876712
26 TDP 0.474227 0.945205
27 TPU 0.473118 0.810127
28 1U0 0.465347 0.831169
29 8EO 0.44898 0.884615
30 NDQ 0.444444 0.875
31 TPS 0.44086 0.917808
32 TDM 0.435644 0.909091
33 2TP 0.43 0.921053
34 TMV 0.43 0.92
35 TZD 0.428571 0.873418
36 8FL 0.42 0.860759
37 8EL 0.42 0.860759
38 G8G 0.418367 0.797468
39 TDP DX5 0.413793 0.886076
40 TDN 0.409524 0.886076
41 8N9 0.40566 0.853659
42 THD 0.40566 0.853659
43 TD7 0.4 0.8875
44 1Y7 TDP 0.4 0.886076
Similar Ligands (3D)
Ligand no: 1; Ligand: HTL; Similar ligands found: 7
No: Ligand Similarity coefficient
1 TDP COI 0.9145
2 1TP 0.9120
3 TPP PYR 0.8944
4 8EF 0.8887
5 HE3 0.8822
6 TP9 0.8801
7 HTD 0.8714
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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