Receptor
PDB id Resolution Class Description Source Keywords
2ZI8 2.2 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF THE HSAC EXTRADIOL DIOXYGENASE FROM M. TUBERCULOSIS IN COMPLEX WITH 3,4-DIHYDROXY-9,10-SECONANDROS5 (10)-TRIENE-9,17-DIONE (DHSA) MYCOBACTERIUM TUBERCULOSIS DHSA HSAC EXTRADIOL DIOXYGENASE MYCOBACTERIUM TUBERCULOSIAROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: STUDIES OF A RING-CLEAVING DIOXYGENASE ILLUMINATE T OF CHOLESTEROL METABOLISM IN THE PATHOGENESIS OF MYCOBACTERIUM TUBERCULOSIS. PLOS PATHOG. V. 5 00344 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:701;
B:701;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+2...
SDT A:702;
B:702;
 Valid;
Valid;
 none;
none;
 submit data
316.391 C19 H24 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZI8 2.2 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF THE HSAC EXTRADIOL DIOXYGENASE FROM M. TUBERCULOSIS IN COMPLEX WITH 3,4-DIHYDROXY-9,10-SECONANDROS5 (10)-TRIENE-9,17-DIONE (DHSA) MYCOBACTERIUM TUBERCULOSIS DHSA HSAC EXTRADIOL DIOXYGENASE MYCOBACTERIUM TUBERCULOSIAROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: STUDIES OF A RING-CLEAVING DIOXYGENASE ILLUMINATE T OF CHOLESTEROL METABOLISM IN THE PATHOGENESIS OF MYCOBACTERIUM TUBERCULOSIS. PLOS PATHOG. V. 5 00344 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
7 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
8 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
9 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
10 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
11 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
12 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
13 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SDT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SDT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SDT; Similar ligands found: 13
No: Ligand Similarity coefficient
1 BGC GAL 0.8855
2 GAL BGC 0.8855
3 H0V 0.8782
4 MYG 0.8757
5 338 0.8704
6 BGC GLA 0.8689
7 A0R 0.8687
8 NAB 0.8684
9 GLC GLC 0.8682
10 XYP XYP 0.8658
11 U12 0.8647
12 IXM 0.8640
13 QS4 0.8540
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZI8; Ligand: SDT; 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: 2zi8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ZI8; Ligand: SDT; 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: 2zi8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2zi8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2zi8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2zi8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2zi8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2zi8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2zi8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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