Receptor
PDB id Resolution Class Description Source Keywords
3IAE 2.3 Å EC: 4.1.2.38 STRUCTURE OF BENZALDEHYDE LYASE A28S MUTANT WITH BENZOYLPHOS PSEUDOMONAS FLUORESCENS THIAMINE ADDUCT LYASE
Ref.: ACTIVE-SITE ENGINEERING OF BENZALDEHYDE LYASE SHOWS POINT MUTATION CAN CONFER BOTH NEW REACTIVITY AND SUSCEPTIBILITY TO MECHANISM-BASED INHIBITION. J.AM.CHEM.SOC. V. 132 438 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:572;
B:572;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
D7K A:571;
B:571;
 Valid;
Valid;
 none;
none;
 submit data
625.443 C20 H28 N4 O11 P3 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IAE 2.3 Å EC: 4.1.2.38 STRUCTURE OF BENZALDEHYDE LYASE A28S MUTANT WITH BENZOYLPHOS PSEUDOMONAS FLUORESCENS THIAMINE ADDUCT LYASE
Ref.: ACTIVE-SITE ENGINEERING OF BENZALDEHYDE LYASE SHOWS POINT MUTATION CAN CONFER BOTH NEW REACTIVITY AND SUSCEPTIBILITY TO MECHANISM-BASED INHIBITION. J.AM.CHEM.SOC. V. 132 438 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IAE - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
2 3D7K - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IAE - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
2 3D7K - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IAE - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
2 3D7K - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: D7K; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 D7K 1 1
2 TDK 0.7 0.987013
3 AUJ 0.67 0.961538
4 TDL 0.640777 0.9375
5 T5X 0.59292 0.9375
6 T6F 0.59292 0.9375
7 THW 0.592593 0.948052
8 THY 0.570093 0.911392
9 HTL 0.567308 0.923077
10 THV 0.566038 0.923077
11 O2T 0.559633 0.949367
12 TDW 0.552381 0.935065
13 WWF 0.546296 0.9
14 TOG 0.526786 0.888889
15 TD6 0.517544 0.888889
16 TD9 0.508621 0.888889
17 TD8 0.508621 0.888889
18 8PA 0.495935 0.935897
19 5SR 0.490909 0.886076
20 TPP 0.490566 0.909091
21 PYI 0.462963 0.831169
22 V4E 0.459459 0.909091
23 TDP DX5 0.436508 0.9125
24 TPW 0.435185 0.818182
25 1Y7 TDP 0.423077 0.9125
26 1U0 0.422414 0.835443
27 S1T 0.421053 0.831169
28 R1T 0.421053 0.831169
29 TDP 0.415929 0.896104
30 TPU 0.4 0.792683
Similar Ligands (3D)
Ligand no: 1; Ligand: D7K; Similar ligands found: 1
No: Ligand Similarity coefficient
1 QSP 0.8729
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IAE; Ligand: D7K; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 3iae.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1UPA TPP 40.1396
2 1UPA TPP 40.1396
3 2IHT TPP 40.1396
4 2IHT TPP 40.1396
5 1UPA TPP 40.1396
6 2IHT TPP 40.1396
7 6QSI TPP 41.0985
8 6QSI TPP 41.0985
9 1YBH P22 42.9825
10 4RJK TPP 43.7828
11 5WKC TP9 45.0877
12 5WKC TP9 45.0877
13 5WKC TP9 45.0877
14 1T9D FAD 45.0877
15 1T9D PYD 45.0877
16 1T9D 1MM 45.0877
17 1T9D P25 45.0877
18 1T9D 1MM 45.0877
19 1T9D FAD 45.0877
20 1T9D PYD 45.0877
21 1T9D P25 45.0877
22 5WKC AUJ 45.0877
23 1T9D P22 45.0877
24 1T9D P22 45.0877
25 1T9D PYD 45.0877
26 1T9D PYD 45.0877
Pocket No.: 2; Query (leader) PDB : 3IAE; Ligand: D7K; 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: 3iae.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IAE; Ligand: D7K; Similar sites found with APoc: 25
This union binding pocket(no: 3) in the query (biounit: 3iae.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1UPA TPP 40.1396
2 1UPA TPP 40.1396
3 2IHT TPP 40.1396
4 1UPA TPP 40.1396
5 2IHT TPP 40.1396
6 6QSI TPP 41.0985
7 6QSI TPP 41.0985
8 1YBH P22 42.9825
9 4RJK TPP 43.7828
10 5WKC TP9 45.0877
11 5WKC TP9 45.0877
12 5WKC TP9 45.0877
13 5WKC AUJ 45.0877
14 1T9D FAD 45.0877
15 1T9D PYD 45.0877
16 1T9D P25 45.0877
17 1T9D 1MM 45.0877
18 1T9D P25 45.0877
19 1T9D PYD 45.0877
20 1T9D 1MM 45.0877
21 1T9D FAD 45.0877
22 1T9D P22 45.0877
23 1T9D P22 45.0877
24 1T9D PYD 45.0877
25 1T9D PYD 45.0877
Pocket No.: 4; Query (leader) PDB : 3IAE; Ligand: D7K; 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: 3iae.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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