Receptor
PDB id Resolution Class Description Source Keywords
4B6R 2 Å EC: 4.2.1.10 STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE INHI (2S)-2-(4-METHOXY)BENZYL-3-DEHYDROQUINIC ACID HELICOBACTER PYLORI 26695 LYASE
Ref.: MECHANISTIC BASIS OF THE INHIBITION OF TYPE II DEHYDROQUINASE BY (2S)- AND (2R)-2-BENZYL-3-DEHYDRO ACIDS. ACS CHEM. BIOL. V. 8 568 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9ZT A:1158;
B:1158;
C:1158;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 1420 nM
310.299 C15 H18 O7 COc1c...
SO4 B:1159;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XD9 1.95 Å EC: 4.2.1.10 STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE IN C WITH INHIBITOR COMPOUND (4R,6R,7S)-4,6,7-TRIHYDROXY-2-((E)-E NYL)-4,5,6,7-TETRAHYDROBENZO(B)THIOPHENE-4-CARBOXYLIC ACID HELICOBACTER PYLORI AROMATIC AMINO ACID BIOSYNTHESIS LYASE
Ref.: TETRAHYDROBENZOTHIOPHENE DERIVATIVES: CONFORMATIONA RESTRICTED INHIBITORS OF TYPE II DEHYDROQUINASE. CHEMMEDCHEM V. 6 266 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2XDA Ki = 0.6 uM JPS C14 H18 O5 S c1c(sc2c1[....
2 2XD9 Ki = 0.35 uM XD9 C12 H14 O5 S CC=Cc1cc2c....
3 2C4W Ki = 20 uM GAJ C14 H9 N5 O4 S c1ccc2c(c1....
4 4B6R Ki = 1420 nM 9ZT C15 H18 O7 COc1ccc(cc....
5 4B6S Ki = 970 nM 2HN C14 H11 F5 O6 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 2XDA Ki = 0.6 uM JPS C14 H18 O5 S c1c(sc2c1[....
2 2XD9 Ki = 0.35 uM XD9 C12 H14 O5 S CC=Cc1cc2c....
3 2C4W Ki = 20 uM GAJ C14 H9 N5 O4 S c1ccc2c(c1....
4 4B6R Ki = 1420 nM 9ZT C15 H18 O7 COc1ccc(cc....
5 4B6S Ki = 970 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XDA Ki = 0.6 uM JPS C14 H18 O5 S c1c(sc2c1[....
2 2XD9 Ki = 0.35 uM XD9 C12 H14 O5 S CC=Cc1cc2c....
3 2C4W Ki = 20 uM GAJ C14 H9 N5 O4 S c1ccc2c(c1....
4 4B6R Ki = 1420 nM 9ZT C15 H18 O7 COc1ccc(cc....
5 4B6S Ki = 970 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
6 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
7 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
8 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
9 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
10 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
11 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
12 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
13 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
14 2BT4 Ki = 33 uM CA2 C16 H22 O6 c1ccc(cc1)....
15 1V1J Ki = 15 uM FA3 C7 H9 F O5 C1[C@H]([C....
16 2CJF Ki = 380 nM RP4 C19 H18 O5 S c1ccc(cc1)....
17 1GU1 Ki = 30 uM FA1 C7 H10 O5 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9ZT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 XNW 1 1
2 3DQ 1 1
3 9ZT 1 1
4 2HN 0.523077 0.780488
5 BZ5 0.513158 0.727273
6 9PY 0.409836 0.72973
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2XD9; Ligand: XD9; 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: 2xd9.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
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