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
6S88 1.59 Å EC: 4.2.1.2 FUMARATE HYDRATASE OF MYCOBACTERIUM TUBERCULOSIS IN COMPLEX FORMATE AND ALLOSTERIC MODULATOR N-(2-METHOXY-5-((1,2,4,5-T3 H-BENZO[D]AZEPIN-3-YL)SULFONYL)PHENYL)-2-(4-OXO-3,4- DI HYDROPHTHALAZIN-1-YL)ACETAMIDE MYCOBACTERIUM TUBERCULOSIS FUMARATE HYDRATASE FUMARASE LYASE
Ref.: TARGETING OF FUMARATE HYDRATASE FROMMYCOBACTERIUM TUBERCULOSISUSING ALLOSTERIC INHIBITORS WITH A DIMERIC-BINDING MODE. J.MED.CHEM. V. 62 10586 2019
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5F91 Ki = 3.2 uM 5WJ C23 H26 N4 O5 S COc1ccc(cc....
2 6S43 ic50 = 4 uM KUE C24 H28 N4 O5 S COc1ccc(cc....
3 4ADM - SRT C4 H6 O6 [C@H]([C@H....
4 6S7S ic50 = 17 uM KZ8 C23 H20 N4 O5 S COc1ccc(cc....
5 4APB - FUM C4 H4 O4 C(=C/C(=O)....
6 6S7Z ic50 = 2.2 uM KZN C26 H24 N4 O5 S COc1ccc(cc....
7 6S7K ic50 = 57 uM KYZ C18 H18 N4 O5 S CNS(=O)(=O....
8 6S7U - KZK C23 H27 N3 O4 S COc1ccc(cc....
9 6S88 ic50 = 0.67 uM L0K C27 H26 N4 O5 S COc1ccc(cc....
10 4ADL - LMR C4 H6 O5 C([C@@H](C....
11 6S7W ic50 = 4.1 uM KZT C24 H27 N3 O4 S COc1ccc(cc....
70% Homology Family (11)
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 6S43 ic50 = 4 uM KUE C24 H28 N4 O5 S COc1ccc(cc....
3 4ADM - SRT C4 H6 O6 [C@H]([C@H....
4 6S7S ic50 = 17 uM KZ8 C23 H20 N4 O5 S COc1ccc(cc....
5 4APB - FUM C4 H4 O4 C(=C/C(=O)....
6 6S7Z ic50 = 2.2 uM KZN C26 H24 N4 O5 S COc1ccc(cc....
7 6S7K ic50 = 57 uM KYZ C18 H18 N4 O5 S CNS(=O)(=O....
8 6S7U - KZK C23 H27 N3 O4 S COc1ccc(cc....
9 6S88 ic50 = 0.67 uM L0K C27 H26 N4 O5 S COc1ccc(cc....
10 4ADL - LMR C4 H6 O5 C([C@@H](C....
11 6S7W ic50 = 4.1 uM KZT C24 H27 N3 O4 S COc1ccc(cc....
50% Homology Family (20)
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 6NZC - CIT C6 H8 O7 C(C(=O)O)C....
3 1FUP - PMA C10 H6 O8 c1c(c(cc(c....
4 2FUS - CIT C6 H8 O7 C(C(=O)O)C....
5 6NZ9 - CIT C6 H8 O7 C(C(=O)O)C....
6 6NZB - CIT C6 H8 O7 C(C(=O)O)C....
7 6NZA - CIT C6 H8 O7 C(C(=O)O)C....
8 1FUR - MLT C4 H6 O5 C([C@H](C(....
9 5F91 Ki = 3.2 uM 5WJ C23 H26 N4 O5 S COc1ccc(cc....
10 6S43 ic50 = 4 uM KUE C24 H28 N4 O5 S COc1ccc(cc....
11 4ADM - SRT C4 H6 O6 [C@H]([C@H....
12 6S7S ic50 = 17 uM KZ8 C23 H20 N4 O5 S COc1ccc(cc....
13 4APB - FUM C4 H4 O4 C(=C/C(=O)....
14 6S7Z ic50 = 2.2 uM KZN C26 H24 N4 O5 S COc1ccc(cc....
15 6S7K ic50 = 57 uM KYZ C18 H18 N4 O5 S CNS(=O)(=O....
16 6S7U - KZK C23 H27 N3 O4 S COc1ccc(cc....
17 6S88 ic50 = 0.67 uM L0K C27 H26 N4 O5 S COc1ccc(cc....
18 4ADL - LMR C4 H6 O5 C([C@@H](C....
19 6S7W ic50 = 4.1 uM KZT C24 H27 N3 O4 S COc1ccc(cc....
20 3GTD - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5WJ; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 5WJ 1 1
2 KUE 0.987342 0.97561
3 L0K 0.820225 1
4 KZN 0.731959 0.963415
5 KYZ 0.697674 0.865854
6 KZ8 0.625 0.876543
7 KZK 0.53 0.870588
8 KZT 0.524272 0.890244
9 L2W 0.429907 0.831461
10 KXK 0.429907 0.808989
Similar Ligands (3D)
Ligand no: 1; Ligand: 5WJ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6S88; Ligand: L0K; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6s88.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6S88; Ligand: L0K; 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: 6s88.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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