Receptor
PDB id Resolution Class Description Source Keywords
5F91 2 Å EC: 4.2.1.2 FUMARATE HYDRATASE OF MYCOBACTERIUM TUBERCULOSIS IN COMPLEX FORMATE AND ALLOSTERIC MODULATOR (N-(5-(AZEPAN-1-YLSULFONYLM ETHOXYPHENYL)-2-(4-OXO-3,4-DIHYDROPHTHALAZIN-1-YL)ACETAMID MYCOBACTERIUM TUBERCULOSIS (STRAIN CDCOSHKOSH) ALLOSTERY INHIBITOR HYDRATASE METABOLISM TUBERCULOSIS MODULATION LYASE-LYASE INHIBITOR COMPLEX
Ref.: SELECTIVE SMALL MOLECULE INHIBITOR OF THE MYCOBACTE TUBERCULOSIS FUMARATE HYDRATASE REVEALS AN ALLOSTER REGULATORY SITE. PROC.NATL.ACAD.SCI.USA V. 113 7503 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5WJ A:501;
C:501;
Valid;
Valid;
none;
none;
Ki = 3.2 uM
470.541 C23 H26 N4 O5 S COc1c...
CL B:504;
B:503;
B:502;
A:502;
D:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FMT B:501;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F91 2 Å EC: 4.2.1.2 FUMARATE HYDRATASE OF MYCOBACTERIUM TUBERCULOSIS IN COMPLEX FORMATE AND ALLOSTERIC MODULATOR (N-(5-(AZEPAN-1-YLSULFONYLM ETHOXYPHENYL)-2-(4-OXO-3,4-DIHYDROPHTHALAZIN-1-YL)ACETAMID MYCOBACTERIUM TUBERCULOSIS (STRAIN CDCOSHKOSH) ALLOSTERY INHIBITOR HYDRATASE METABOLISM TUBERCULOSIS MODULATION LYASE-LYASE INHIBITOR COMPLEX
Ref.: SELECTIVE SMALL MOLECULE INHIBITOR OF THE MYCOBACTE TUBERCULOSIS FUMARATE HYDRATASE REVEALS AN ALLOSTER REGULATORY SITE. PROC.NATL.ACAD.SCI.USA V. 113 7503 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5F91 Ki = 3.2 uM 5WJ C23 H26 N4 O5 S COc1ccc(cc....
2 4ADM - SRT C4 H6 O6 [C@H]([C@H....
3 4APB - FUM C4 H4 O4 C(=C/C(=O)....
4 4ADL - LMR C4 H6 O5 C([C@@H](C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5F91 Ki = 3.2 uM 5WJ C23 H26 N4 O5 S COc1ccc(cc....
2 4ADM - SRT C4 H6 O6 [C@H]([C@H....
3 4APB - FUM C4 H4 O4 C(=C/C(=O)....
4 4ADL - LMR C4 H6 O5 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 2 families.
1 1FUQ - SIF C7 H14 O4 Si C[Si](C)(C....
2 1FUP - PMA C10 H6 O8 c1c(c(cc(c....
3 2FUS - CIT C6 H8 O7 C(C(=O)O)C....
4 1FUR - MLT C4 H6 O5 C([C@H](C(....
5 5F91 Ki = 3.2 uM 5WJ C23 H26 N4 O5 S COc1ccc(cc....
6 4ADM - SRT C4 H6 O6 [C@H]([C@H....
7 4APB - FUM C4 H4 O4 C(=C/C(=O)....
8 4ADL - LMR C4 H6 O5 C([C@@H](C....
9 3GTD - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5WJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5WJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F91; Ligand: 5WJ; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 5f91.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TKB N1T 0.02572 0.41075 1.81818
2 2RAB FAD 0.03963 0.40997 2.15983
3 2R5N RP5 0.03423 0.4043 3.43434
4 1RQJ RIS 0.01892 0.40647 3.67893
5 4JOB TLA 0.007538 0.42178 6.06061
6 4J7U YTZ 0.04756 0.40411 7.63889
7 4J7U NAP 0.04756 0.40411 7.63889
Pocket No.: 2; Query (leader) PDB : 5F91; Ligand: 5WJ; 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: 5f91.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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