-->
Receptor
PDB id Resolution Class Description Source Keywords
3QXG 1.24 Å EC: 3.6.1.1 CRYSTAL STRUCTURE OF PYROPHOSPHATASE FROM BACTEROIDES THETAI COMPLEXED WITH CALCIUM, A CLOSED CAP CONFORMATION BACTEROIDES THETAIOTAOMICRON HYDROLASE PYROPHOSPHATASE MAGNESIUM BINDING SITE NEW YORKRESEARCH CENTER FOR STRUCTURAL GENOMICS ENZYME FUNCTION INEFI PSI-2 PROTEIN STRUCTURE INITIATIVE NYSGXRC
Ref.: DIVERGENCE OF STRUCTURE AND FUNCTION IN THE HALOACI DEHALOGENASE ENZYME SUPERFAMILY: BACTEROIDES THETAIOTAOMICRON BT2127 IS AN INORGANIC PYROPHOSPHA BIOCHEMISTRY V. 50 8937 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:225;
A:230;
A:231;
B:225;
B:228;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA A:226;
A:227;
B:226;
B:227;
B:229;
B:230;
B:231;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
MG A:232;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:228;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
TLA A:229;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QXG 1.24 Å EC: 3.6.1.1 CRYSTAL STRUCTURE OF PYROPHOSPHATASE FROM BACTEROIDES THETAI COMPLEXED WITH CALCIUM, A CLOSED CAP CONFORMATION BACTEROIDES THETAIOTAOMICRON HYDROLASE PYROPHOSPHATASE MAGNESIUM BINDING SITE NEW YORKRESEARCH CENTER FOR STRUCTURAL GENOMICS ENZYME FUNCTION INEFI PSI-2 PROTEIN STRUCTURE INITIATIVE NYSGXRC
Ref.: DIVERGENCE OF STRUCTURE AND FUNCTION IN THE HALOACI DEHALOGENASE ENZYME SUPERFAMILY: BACTEROIDES THETAIOTAOMICRON BT2127 IS AN INORGANIC PYROPHOSPHA BIOCHEMISTRY V. 50 8937 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3QUT - MLT C4 H6 O5 C([C@H](C(....
2 3QU9 - TLA C4 H6 O6 [C@@H]([C@....
3 3QU2 - CIT C6 H8 O7 C(C(=O)O)C....
4 3QXG - TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3QUT - MLT C4 H6 O5 C([C@H](C(....
2 3QU9 - TLA C4 H6 O6 [C@@H]([C@....
3 3QU2 - CIT C6 H8 O7 C(C(=O)O)C....
4 3QXG - TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3QUT - MLT C4 H6 O5 C([C@H](C(....
2 3QU9 - TLA C4 H6 O6 [C@@H]([C@....
3 3QU2 - CIT C6 H8 O7 C(C(=O)O)C....
4 3QXG - TLA C4 H6 O6 [C@@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QXG; Ligand: TLA; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 3qxg.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3P13 RIP 3.47222
2 4DDY DN6 4.93827
3 1H3F TYE 6.58436
4 1A5V Y3 6.96203
5 4D4U FUC NDG GAL FUC 7.40741
6 4D4U FUC GAL NAG 7.40741
7 3E81 SLB 22.561
8 1TE2 PGA 38.0531
9 1RQL VSO 38.6831
10 1Z4O GL1 41.629
Pocket No.: 2; Query (leader) PDB : 3QXG; Ligand: TLA; 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: 3qxg.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3QXG; Ligand: TLA; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 3qxg.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1T9D P25 5.34979
2 1T9D FAD 5.34979
3 1T9D PYD 5.34979
4 1T9D 1MM 5.34979
5 1RC0 KT5 12.4402
Pocket No.: 4; Query (leader) PDB : 3QXG; Ligand: TLA; 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: 3qxg.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback