Receptor
PDB id Resolution Class Description Source Keywords
3elf 1.31 Å EC: 4.1.2.13 STRUCTURAL CHARACTERIZATION OF TETRAMERIC MYCOBACTERIUM TUBE FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE - SUBSTRATE BINDING AND M ECHANISM OF A CLASS IIA BACTERIAL ALDOLASE MYCOBACTERIUM TUBERCULOSIS CLASS II FRUCTOSE-16-BISPHOSPHATE ALDOLASE ZINC ENZYME MYCOBACTERIUM TUBERCULOSIS DIHYDROXYACETONE GLYCERALDEHYDPHOSPHATE ALDOL CONDENSATION GLYCOLYSIS LYASE METAL-BINZINC
Ref.: STRUCTURAL BASIS FOR CATALYSIS OF A TETRAMERIC CLAS FRUCTOSE 1,6-BISPHOSPHATE ALDOLASE FROM MYCOBACTERI TUBERCULOSIS J.MOL.BIOL. V. 386 1038 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FP A:350;
 Valid;
 none;
 submit data
340.116 C6 H14 O12 P2 C([C@...
NA A:351;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
ZN A:352;
A:353;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A22 1.9 Å EC: 4.1.2.13 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS FRUCTOSE 1,6-BISPHOS ALDOLASE BOUND TO N-(4-HYDROXYBUTYL)- GLYCOLOHYDROXAMIC ACIP HOSPHATE MYCOBACTERIUM TUBERCULOSIS LYASE LYASE-INHIBITOR COMPLEX
Ref.: GLYCOLYTIC AND NON-GLYCOLYTIC FUNCTIONS OF MYCOBACT TUBERCULOSIS FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE, AN ESSENTIAL ENZYME PRODUCED BY REPLICATING AND NON-RE BACILLI. J. BIOL. CHEM. V. 286 40219 2011
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
2 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
3 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
4 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
5 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
6 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
2 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
3 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
4 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
5 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
6 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5VJD - 13P C3 H7 O6 P C(C(=O)COP....
2 5VJE Ki = 60 uM GOS C6 H16 O12 P2 C([C@H]([C....
3 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
4 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
5 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
6 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
7 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
8 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
9 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2FP; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 P6F 1 1
2 P6T 1 1
3 2FP 1 1
4 TG6 0.7 0.971429
5 F6R 0.7 0.971429
6 XBP 0.634146 0.942857
7 RUB 0.634146 0.942857
8 R10 0.609756 0.942857
9 PA5 0.609756 0.942857
10 I22 0.555556 0.971429
11 PAN 0.555556 0.702128
12 9C2 0.543478 0.6875
13 M2P 0.526316 0.970588
14 GOS 0.526316 0.970588
15 LG6 0.511111 0.942857
16 6PG 0.511111 0.942857
17 HMS 0.5 0.944444
18 5SP 0.5 0.944444
19 5RP 0.5 0.944444
20 O1B 0.480769 0.68
21 KD0 0.479167 0.942857
22 LXP 0.47619 0.888889
23 A5P 0.47619 0.888889
24 LX1 0.47619 0.861111
25 DX5 0.47619 0.888889
26 DER 0.465116 0.942857
27 DEZ 0.465116 0.942857
28 S6P 0.465116 0.914286
29 MRU 0.458333 0.825
30 DXP 0.454545 0.861111
31 TX4 0.444444 0.659574
32 DG6 0.444444 0.864865
33 R52 0.444444 0.970588
34 R5P 0.444444 0.970588
35 HG3 0.435897 0.828571
36 52L 0.431373 0.717391
37 RES 0.425532 0.702128
38 AGP 0.425532 0.744186
39 M6R 0.425532 0.744186
40 G6Q 0.425532 0.970588
41 1NT 0.418182 0.942857
42 4TP 0.413043 0.785714
43 FQ8 0.408163 0.916667
44 LRY 0.407407 0.75
45 H4P 0.403846 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: 2FP; Similar ligands found: 6
No: Ligand Similarity coefficient
1 OI7 0.9030
2 PH4 0.8834
3 PAZ 0.8782
4 TD4 0.8749
5 SCK 0.8631
6 86B 0.8621
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A22; Ligand: TD4; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4a22.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1GVF PGH 46.1538
2 1GVF PGH 46.1538
Pocket No.: 2; Query (leader) PDB : 4A22; Ligand: TD4; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4a22.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1GVF PGH 46.1538
2 1GVF PGH 46.1538
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