Receptor
PDB id Resolution Class Description Source Keywords
2IHU 2.05 Å EC: 2.5.1.66 CARBOXYETHYLARGININE SYNTHASE FROM STREPTOMYCES CLAVULIGERUS REACTION INTERMEDIATE COMPLEX STREPTOMYCES CLAVULIGERUS THIAMIN DIPHOSPHATE COMPLEX TRANSFERASE
Ref.: STRUCTURAL AND MECHANISTIC STUDIES ON N(2)-(2-CARBOXYETHYL)ARGININE SYNTHASE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 385 512 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:603;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
K A:1501;
A:602;
B:602;
C:1502;
C:602;
D:602;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
39.098 K [K+]
MG A:601;
B:601;
C:601;
D:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
TAR A:603;
D:603;
 Invalid;
Invalid;
 none;
none;
 submit data
150.087 C4 H6 O6 [C@H]...
TP8 C:600;
 Invalid;
 none;
 submit data
574.333 C15 H21 N4 O12 P3 S [H]/N...
TP9 A:600;
B:600;
C:600;
D:600;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
412.296 C11 H18 N4 O7 P2 S Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IHU 2.05 Å EC: 2.5.1.66 CARBOXYETHYLARGININE SYNTHASE FROM STREPTOMYCES CLAVULIGERUS REACTION INTERMEDIATE COMPLEX STREPTOMYCES CLAVULIGERUS THIAMIN DIPHOSPHATE COMPLEX TRANSFERASE
Ref.: STRUCTURAL AND MECHANISTIC STUDIES ON N(2)-(2-CARBOXYETHYL)ARGININE SYNTHASE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 385 512 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHU - TP9 C11 H18 N4 O7 P2 S Cc1ncc(c(n....
2 2IHV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 1UPB - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1UPC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHU - TP9 C11 H18 N4 O7 P2 S Cc1ncc(c(n....
2 2IHV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 1UPB - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1UPC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHU - TP9 C11 H18 N4 O7 P2 S Cc1ncc(c(n....
2 2IHV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 1UPB - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1UPC - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TP9; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TP9 1 1
2 DPX 0.517241 0.9
3 G8G 0.430108 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: TP9; Similar ligands found: 17
No: Ligand Similarity coefficient
1 TPP 0.9752
2 TDP 0.9719
3 TPW 0.9629
4 TPU 0.9554
5 8EL 0.9522
6 8EO 0.9518
7 8EF 0.9506
8 TZD 0.9373
9 HTD 0.9345
10 8FL 0.9252
11 2TP 0.9174
12 N1T 0.9070
13 HTL 0.8801
14 TDM 0.8703
15 R1T 0.8691
16 S1T 0.8590
17 1U0 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IHU; Ligand: TP9; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 2ihu.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1YBH P22 42.4084
2 5WKC TP9 45.0262
3 1T9D P22 45.0262
4 1T9D P22 45.0262
5 5WKC AUJ 45.0262
6 1T9D PYD 45.0262
7 1T9D PYD 45.0262
8 1OZH HE3 47.644
9 1OZH HE3 47.644
10 4RJK TPP 47.8185
11 4RJK TDL 47.8185
Pocket No.: 2; Query (leader) PDB : 2IHU; Ligand: TP9; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 2ihu.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1YBH P22 42.4084
2 5WKC TP9 45.0262
3 1T9D P22 45.0262
4 1T9D P22 45.0262
5 5WKC AUJ 45.0262
6 1OZH HE3 47.644
7 1OZH HE3 47.644
8 4RJK TPP 47.8185
9 4RJK TDL 47.8185
Pocket No.: 3; Query (leader) PDB : 2IHU; Ligand: TP9; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 2ihu.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1YBH P22 42.4084
2 5WKC TP9 45.0262
3 1T9D P22 45.0262
4 1T9D P22 45.0262
5 5WKC AUJ 45.0262
6 1T9D PYD 45.0262
7 1OZH HE3 47.644
8 1OZH HE3 47.644
9 4RJK TPP 47.8185
10 4RJK TDL 47.8185
Pocket No.: 4; Query (leader) PDB : 2IHU; Ligand: TP9; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 2ihu.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1YBH P22 42.4084
2 5WKC TP9 45.0262
3 1T9D P22 45.0262
4 1T9D P22 45.0262
5 5WKC AUJ 45.0262
6 1T9D PYD 45.0262
7 1OZH HE3 47.644
8 1OZH HE3 47.644
9 4RJK TPP 47.8185
10 4RJK TDL 47.8185
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