Receptor
PDB id Resolution Class Description Source Keywords
1GTZ 1.6 Å EC: 4.2.1.10 STRUCTURE OF STREPTOMYCES COELICOLOR TYPE II DEHYDROQUINASE R23A MUTANT IN COMPLEX WITH DEHYDROSHIKIMATE STREPTOMYCES COELICOLOR LYASE TYPE II DEHYDROQUINASE SHIKIMATE PATHWAY DODECAMERIC QUATERNARY STRUCTURE TETRAHEDRAL SYMMETRY AROMATIC AMINO ACID BIOSYNTHESIS
Ref.: THE STRUCTURE AND MECHANISM OF THE TYPE II DEHYDROQUINASE FROM STREPTOMYCES COELICOLOR STRUCTURE V. 10 493 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DHK A:1162;
B:1162;
C:1162;
D:1162;
E:1162;
F:1162;
G:1162;
H:1162;
I:1162;
J:1162;
K:1162;
L:1162;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
174.151 C7 H10 O5 C1[C@...
TRS A:1152;
D:1152;
G:1153;
J:1152;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CJF 1.95 Å EC: 4.2.1.10 TYPE II DEHYDROQUINASE INHIBITOR COMPLEX STREPTOMYCES COELICOLOR DEHYDROQUINASE SHIKIMATE PATHWAY DEHYDROQUINATE DRUG DESIGN LYASE AMINO-ACID BIOSYNTHESIS AROMATIC AMINO ACID BIOSYNTHESIS
Ref.: DESIGN, SYNTHESIS, AND STRUCTURAL STUDIES ON POTENT BIARYL INHIBITORS OF TYPE II DEHYDROQUINASES. CHEMMEDCHEM V. 2 1010 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1GTZ - DHK C7 H10 O5 C1[C@@H](C....
2 2BT4 Ki = 33 uM CA2 C16 H22 O6 c1ccc(cc1)....
3 1V1J Ki = 15 uM FA3 C7 H9 F O5 C1[C@H]([C....
4 2CJF Ki = 380 nM RP4 C19 H18 O5 S c1ccc(cc1)....
5 1GU1 Ki = 30 uM FA1 C7 H10 O5 C1[C@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1GTZ - DHK C7 H10 O5 C1[C@@H](C....
2 2BT4 Ki = 33 uM CA2 C16 H22 O6 c1ccc(cc1)....
3 1V1J Ki = 15 uM FA3 C7 H9 F O5 C1[C@H]([C....
4 2CJF Ki = 380 nM RP4 C19 H18 O5 S c1ccc(cc1)....
5 1GU1 Ki = 30 uM FA1 C7 H10 O5 C1[C@H]([C....
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: DHK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DHK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2CJF; Ligand: RP4; 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: 2cjf.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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