Receptor
PDB id Resolution Class Description Source Keywords
3N8K 2.25 Å EC: 4.2.1.10 TYPE II DEHYDROQUINASE FROM MYCOBACTERIUM TUBERCULOSIS COMPL CITRAZINIC ACID MYCOBACTERIUM TUBERCULOSIS DEHYDRATASE SHIKIMATE PATHWAY LYASE AROMATIC AMINO ACID BIOSYNTHESIS TUBERCULOSIS DRUG TARGET CITRAZINIC ACID SGENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
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
CL A:148;
B:148;
C:148;
C:149;
C:150;
D:148;
D:149;
D:150;
E:148;
E:149;
F:148;
H:148;
I:148;
J:148;
J:149;
K:148;
K:149;
L:148;
L:149;
M:147;
N:148;
O:148;
P:148;
Q:147;
S:148;
V:148;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
D1X 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:150;
N:147;
O:147;
P:147;
R:147;
S:147;
T:147;
U:147;
V:147;
W:147;
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;
Ki = 300 uM
155.108 C6 H5 N O4 C1C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N8K 2.25 Å EC: 4.2.1.10 TYPE II DEHYDROQUINASE FROM MYCOBACTERIUM TUBERCULOSIS COMPL CITRAZINIC ACID MYCOBACTERIUM TUBERCULOSIS DEHYDRATASE SHIKIMATE PATHWAY LYASE AROMATIC AMINO ACID BIOSYNTHESIS TUBERCULOSIS DRUG TARGET CITRAZINIC ACID SGENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
Ref.: STRUCTURAL INVESTIGATION OF INHIBITOR DESIGNS TARGE 3-DEHYDROQUINATE DEHYDRATASE FROM THE SHIKIMATE PAT MYCOBACTERIUM TUBERCULOSIS. BIOCHEM.J. V. 436 729 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3N8K Ki = 300 uM D1X C6 H5 N O4 C1C(=CC(=O....
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: D1X; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D1X 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3N8K; Ligand: D1X; 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: 3n8k.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 3n8k.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 3n8k.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 3n8k.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 3n8k.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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