Receptor
PDB id Resolution Class Description Source Keywords
3N87 2.4 Å EC: 4.2.1.10 CRYSTAL STRUCTURE OF 3-DEHYDROQUINATE DEHYDRATASE FROM MYCOB TUBERCULOSIS IN COMPLEX WITH INHIBITOR 3 MYCOBACTERIUM TUBERCULOSIS DEHYDROQUINATE DEHYDRATASE AROD SHIKIMATE PATHWAY MYCOBACTUBERCULOSIS DRUG DISCOVERY LYASE LYASE-LYASE INHIBITOR
Ref.: STRUCTURAL INVESTIGATION OF INHIBITOR DESIGNS TARGE 3-DEHYDROQUINATE DEHYDRATASE FROM THE SHIKIMATE PAT MYCOBACTERIUM TUBERCULOSIS. BIOCHEM.J. V. 436 729 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
N87 A:147;
B:147;
C:147;
D:147;
E:147;
F:147;
G:147;
H:147;
I:147;
J:147;
K:147;
L:147;
M:147;
N:147;
O:147;
P:147;
Q:147;
R:147;
S:147;
T:147;
U:147;
V:147;
W:147;
X:147;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 11 uM
354.353 C20 H18 O6 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XB8 2.4 Å EC: 4.2.1.10 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS TYPE II DEHYDROQUINA COMPLEX WITH INHIBITOR COMPOUND (2R)-2-(4-METHOXYBENZYL)-3-D EHYDROQUINIC ACID MYCOBACTERIUM TUBERCULOSIS LYASE AMINO ACID BIOSYNTHESIS
Ref.: UNDERSTANDING THE KEY FACTORS THAT CONTROL THE INHI TYPE II DEHYDROQUINASE BY (2R)-2- BENZYL-3-DEHYDROQ ACIDS. CHEMMEDCHEM V. 5 1726 2010
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
2 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
3 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
4 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
6 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
7 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
8 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
9 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
10 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
11 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
12 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
13 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
14 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
15 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
16 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
2 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
3 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
4 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
6 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
7 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
8 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
9 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
10 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
11 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
12 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
13 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
14 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
15 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
16 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
17 3N8K Ki = 300 uM D1X C6 H5 N O4 C1C(=CC(=O....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
2 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
3 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
4 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
6 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
7 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
8 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
9 1GTZ - DHK C7 H10 O5 C1[C@@H](C....
10 3N8K Ki = 300 uM D1X C6 H5 N O4 C1C(=CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: N87; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 N87 1 1
2 RP4 0.565789 0.868421
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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