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Receptor
PDB id Resolution Class Description Source Keywords
4PPU 2.3 Å EC: 5.4.99.5 CRYSTAL STRUCTURE OF ATCM1 WITH TYROSINE BOUND IN ALLOSTERIC ARABIDOPSIS THALIANA CHORISMATE MUTASE II MUTASE ISOMERASE
Ref.: STRUCTURAL EVOLUTION OF DIFFERENTIAL AMINO ACID EFF REGULATION IN PLANT CHORISMATE MUTASES. J.BIOL.CHEM. V. 289 28619 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYR A:401;
Valid;
none;
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181.189 C9 H11 N O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PPU 2.3 Å EC: 5.4.99.5 CRYSTAL STRUCTURE OF ATCM1 WITH TYROSINE BOUND IN ALLOSTERIC ARABIDOPSIS THALIANA CHORISMATE MUTASE II MUTASE ISOMERASE
Ref.: STRUCTURAL EVOLUTION OF DIFFERENTIAL AMINO ACID EFF REGULATION IN PLANT CHORISMATE MUTASES. J.BIOL.CHEM. V. 289 28619 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4PPU - TYR C9 H11 N O3 c1cc(ccc1C....
2 4PPV - PHE C9 H11 N O2 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4PPU - TYR C9 H11 N O3 c1cc(ccc1C....
2 4PPV - PHE C9 H11 N O2 c1ccc(cc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 5CSM - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 5W6Y - TRP C11 H12 N2 O2 c1ccc2c(c1....
4 4PPU - TYR C9 H11 N O3 c1cc(ccc1C....
5 4PPV - PHE C9 H11 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYR; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR 1 1
2 DTY 1 1
3 TYC 0.694444 0.78125
4 PFF 0.657895 0.741935
5 4BF 0.615385 0.741935
6 PHI 0.615385 0.741935
7 TFQ 0.595238 0.666667
8 0A1 0.585366 0.9
9 7N8 0.585366 0.666667
10 4AF 0.585366 0.827586
11 4CF 0.571429 0.733333
12 PHE 0.564103 0.814815
13 DPN 0.564103 0.814815
14 34H 0.564103 0.666667
15 PBF 0.531915 0.8
16 PTR 0.521739 0.675
17 AEG 0.513514 0.689655
18 DAH 0.5 0.84375
19 3NF 0.478261 0.764706
20 TYE 0.475 0.8
21 IYR 0.468085 0.818182
22 YOF 0.468085 0.818182
23 4HP 0.447368 0.642857
24 2LT 0.444444 0.794118
25 485 0.442623 0.613636
26 E42 0.433962 0.9
27 33S 0.416667 0.741935
28 HPP 0.414634 0.655172
29 NAL 0.411765 0.766667
30 AZY 0.4 0.658537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PPU; Ligand: TYR; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 4ppu.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4NTO 1PW 2.41546
2 4G86 BNT 2.8169
3 4WBD CIT 4.31655
4 3HIW C2X 4.6332
5 5URY PAM 4.79452
6 1WWZ ACO 14.4654
Pocket No.: 2; Query (leader) PDB : 4PPU; Ligand: TYR; 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: 4ppu.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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