Receptor
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 ACIDB IS-PHOSPHATE MYCOBACTERIUM TUBERCULOSIS LYASE LYASE-INHIBITOR COMPLEX
Ref.: GLYCOLYTIC AND NON-GLYCOLYTIC FUNCTIONS OF THE FRUC 1,6-BISPHOSPHATE ALDOLASE OF MYCOBACTERIUM TUBERCUL ESSENTIAL ENZYME PRODUCED BY REPLICATING AND NON-REPLICATING BACILLI J.BIOL.CHEM. V. 286 40219 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1345;
A:1346;
A:1347;
B:1348;
C:1346;
D:1346;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SO4 A:1349;
A:1350;
B:1346;
B:1347;
C:1344;
C:1345;
D:1344;
D:1345;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TD4 A:1344;
B:1344;
Valid;
Valid;
none;
none;
Kd = 6.8 nM
323.132 C6 H15 N O10 P2 C(CCO...
ZN A:1348;
B:1345;
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 ACIDB IS-PHOSPHATE MYCOBACTERIUM TUBERCULOSIS LYASE LYASE-INHIBITOR COMPLEX
Ref.: GLYCOLYTIC AND NON-GLYCOLYTIC FUNCTIONS OF THE FRUC 1,6-BISPHOSPHATE ALDOLASE OF MYCOBACTERIUM TUBERCUL ESSENTIAL ENZYME PRODUCED BY REPLICATING AND NON-REPLICATING 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 12 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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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....
7 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TD4; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TD4 1 1
2 PH4 0.761905 0.98
3 TD3 0.681818 0.98
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A22; Ligand: TD4; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 4a22.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P4A PCP 0.006565 0.43273 1.40351
2 5EYW PGA 0.005772 0.4562 2.81124
3 5F7U GLC GLC 0.0416 0.41081 2.90698
4 5FBK TCR 0.03103 0.4209 5.23256
5 4YMZ 13P 0.004197 0.46361 6.97674
6 5X2N ALA 0.04301 0.41289 8.72093
7 1GVF PGH 0.00000000004629 0.43261 46.1538
Pocket No.: 2; Query (leader) PDB : 4A22; Ligand: TD4; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4a22.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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