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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- S ECONANDROST-1,3,5(10)-TRIENE-9,17-DIONE (DHSA) MYCOBACTERIUM TUBERCULOSIS DHSA HSAC EXTRADIOL DIOXYGENASE MYCOBACTERIUM TUBERCULOSIS AROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: STUDIES OF A RING-CLEAVING DIOXYGENASE ILLUMINATE THE ROLE OF CHOLESTEROL METABOLISM IN THE PATHOGENESIS OF MYCOBACTERIUM TUBERCULOSIS. PLOS PATHOG. V. 5 E1000 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- S ECONANDROST-1,3,5(10)-TRIENE-9,17-DIONE (DHSA) MYCOBACTERIUM TUBERCULOSIS DHSA HSAC EXTRADIOL DIOXYGENASE MYCOBACTERIUM TUBERCULOSIS AROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: STUDIES OF A RING-CLEAVING DIOXYGENASE ILLUMINATE THE ROLE OF CHOLESTEROL METABOLISM IN THE PATHOGENESIS OF MYCOBACTERIUM TUBERCULOSIS. PLOS PATHOG. V. 5 E1000 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
Ligand no: 1; Ligand: SDT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SDT 1 1
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: 49
This union binding pocket(no: 1) in the query (biounit: 2zi8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2P7Q GG6 None
2 2EAE FUC 1.33333
3 2EAE FUL 1.33333
4 2EAE LBT 1.33333
5 1SB8 UD2 1.33333
6 3MAG 3MA 2
7 1O6U PLM 2
8 4CCK OGA 2
9 1TFZ 869 2.33333
10 2R5V HHH 2.33333
11 3LU1 UD2 2.33333
12 3IU9 T07 2.43056
13 1RQH PYR 2.66667
14 2YI0 YI0 3.05677
15 1QM5 PLP 3.33333
16 1SQI 869 3.66667
17 3ZGJ RMN 4
18 1ZOA 140 4
19 3VDB 149 4.33333
20 1R6D DAU 4.66667
21 4CQ5 TCA 5
22 1NHZ 486 5
23 2Y9G LAT 5.33333
24 2Y9G LBT 5.33333
25 5XK9 GST 5.60345
26 5XK9 DMA 5.60345
27 5NDF UDP 5.66667
28 2NAD NAD 6.33333
29 2GSD NAD 6.66667
30 1KEW NAD 6.66667
31 1KEW TYD 6.66667
32 5AEW BNL 6.66667
33 4XYB NDP 7.66667
34 3JUQ AJD 8.10811
35 3JUQ AKD 8.10811
36 4XZ3 ACP 9.56522
37 5CXI 5TW 9.85222
38 3OUM TOF 10.7759
39 4JH6 FCN 10.8696
40 5UC4 83S 12.7273
41 2QCD U5P 13.8462
42 5H5A 6OU 13.8996
43 3OJI PYV 15.873
44 1BGQ RDC 16
45 3HPY MCT 33.3333
46 2IGA XX2 36.6667
47 2IGA XXP 36.6667
48 2IGA XX3 36.6667
49 1F1V DHY 40.6667
Pocket No.: 2; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 2zi8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1NL5 MAL 1.33333
2 3VZS NAP 1.94553
3 4JD3 COA 2.33333
4 4JD3 PLM 2.33333
5 2VGQ MTT 2.33333
6 3TII ANP 2.33333
7 3FP0 FP0 3
8 3GYT DL4 3.27869
9 1QXW M1C 3.57143
10 5K2M ADP 4.0293
11 1Y0G 8PP 4.18848
12 2GH9 MLR 4.33333
13 4JYD SAH 4.88506
14 3W8X FTK 5
15 3E8N VRA 5.66667
16 3E8N ATP 5.66667
17 6FE1 V14 6.61479
18 4J25 OGA 7.86026
19 5EPQ OLA 7.92683
20 1QIN GIP 8.19672
21 5LU5 M7P 13.198
Pocket No.: 3; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 2zi8.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4IRL MTT 1.33333
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.bio2) 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.bio2) has 15 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.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found with APoc: 3
This union binding pocket(no: 7) in the query (biounit: 2zi8.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5IQZ MAL 1.33333
2 5EFQ ADP 2.23881
3 5HCY 60D 3.62538
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.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; 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: 9) in the query (biounit: 2zi8.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; 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: 10) in the query (biounit: 2zi8.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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