-->
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 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
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: 62
This union binding pocket(no: 1) in the query (biounit: 3ahc.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2O1S TDP 1.12721
2 1RP7 TZD 1.18343
3 2R5N TPP 1.64425
4 2R5N R5P 1.64425
5 2R5N RP5 1.64425
6 2VHL GLP 1.76768
7 3EYA TDP 1.82149
8 2YIC TPP 1.89349
9 6DEN G8A 2.05279
10 6DEN FAD 2.05279
11 6DEN TP9 2.05279
12 1T9D P22 2.06795
13 5WKC TP9 2.06795
14 1QS0 TDP 2.07101
15 2UZ1 TPP 2.30906
16 3HWW AKG 2.33813
17 3K3G MMU 2.35294
18 1YBH P22 2.71186
19 4WBD CIT 2.95749
20 2VK4 TPP 3.01954
21 5XU2 8EL 3.29986
22 5XU2 F6R 3.29986
23 5XU2 TPP 3.29986
24 4KGD TDP 3.48259
25 4KGD FAD 3.48259
26 4WQQ MAN 3.5461
27 2Z49 AMG 3.93519
28 2Z48 A2G 3.93519
29 3FSJ D7K 3.97727
30 2Q28 TPP 4.07801
31 4O48 ASP 4.51807
32 1UMD TDP COI 4.62963
33 1QPB TPP 4.79574
34 3DVA TPW 4.87805
35 3UDG TMP 4.98339
36 4YEE 4CQ 5.55556
37 2J5V PCA 5.72207
38 5ZI9 FLC 5.76923
39 1V5F TPP 5.94228
40 1V5F FAD 5.94228
41 4KXV TDP DX5 5.96546
42 5GLN XYP XYP XYP 6.10465
43 2OZL TPP 6.15836
44 3B8I OXL 6.27178
45 4POS NAG SIA GAL 6.47482
46 1OLS TDP 7
47 5ND5 TPP 7.65896
48 1ITZ TPP 7.85185
49 4BC5 5FX 8.17844
50 4DBH OXL 8.33333
51 2VDV SAM 8.53659
52 5AEW BNL 9.04255
53 2PEL LBT 9.32203
54 2PEL LAT 9.32203
55 5NM7 GLY 10.1504
56 1R9J TPP 10.6984
57 1TKB N1T 10.767
58 1LNX URI 11.1111
59 3EXH TPP 11.5183
60 4KZV TRE 11.9403
61 3A76 SPD 17.6136
62 1W85 TDP 24.4898
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
APoc FAQ
Feedback