Receptor
PDB id Resolution Class Description Source Keywords
1OZH 2 Å EC: 4.1.3.18 THE CRYSTAL STRUCTURE OF KLEBSIELLA PNEUMONIAE ACETOLACTATE SYNTHASE WITH ENZYME-BOUND COFACTOR AND WITH AN UNUSUAL I NTERMEDIATE. KLEBSIELLA PNEUMONIAE ACETOLACTATE SYNTHASE ACETOHYDROXYACID SYNTHASE THIAMIN DIPHOSPHATE LYASE
Ref.: THE CRYSTAL STRUCTURES OF KLEBSIELLA PNEUMONIAE ACETOLACTATE SYNTHASE WITH ENZYME-BOUND COFACTOR AND WITH AN UNUSUAL INTERMEDIATE. J.BIOL.CHEM. V. 279 2242 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HE3 A:1406;
B:1413;
C:1423;
D:1433;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
468.359 C14 H22 N4 O8 P2 S Cc1nc...
MG A:1405;
B:1412;
C:1422;
D:1432;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
PEG A:1401;
B:1400;
B:1410;
C:1420;
D:1430;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
PGE A:1402;
A:1403;
 Invalid;
Invalid;
 none;
none;
 submit data
150.173 C6 H14 O4 C(COC...
PO4 A:1404;
B:1411;
C:1421;
D:1431;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OZH 2 Å EC: 4.1.3.18 THE CRYSTAL STRUCTURE OF KLEBSIELLA PNEUMONIAE ACETOLACTATE SYNTHASE WITH ENZYME-BOUND COFACTOR AND WITH AN UNUSUAL I NTERMEDIATE. KLEBSIELLA PNEUMONIAE ACETOLACTATE SYNTHASE ACETOHYDROXYACID SYNTHASE THIAMIN DIPHOSPHATE LYASE
Ref.: THE CRYSTAL STRUCTURES OF KLEBSIELLA PNEUMONIAE ACETOLACTATE SYNTHASE WITH ENZYME-BOUND COFACTOR AND WITH AN UNUSUAL INTERMEDIATE. J.BIOL.CHEM. V. 279 2242 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1OZF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 1OZG - HE3 C14 H22 N4 O8 P2 S Cc1ncc2c(n....
3 1OZH - HE3 C14 H22 N4 O8 P2 S Cc1ncc2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1OZF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 1OZG - HE3 C14 H22 N4 O8 P2 S Cc1ncc2c(n....
3 1OZH - HE3 C14 H22 N4 O8 P2 S Cc1ncc2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RJK - PYR C3 H4 O3 CC(=O)C(=O....
2 4RJJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 1OZF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1OZG - HE3 C14 H22 N4 O8 P2 S Cc1ncc2c(n....
5 1OZH - HE3 C14 H22 N4 O8 P2 S Cc1ncc2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HE3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HE3 1 1
2 HTD 0.5 0.958904
Similar Ligands (3D)
Ligand no: 1; Ligand: HE3; Similar ligands found: 12
No: Ligand Similarity coefficient
1 TPP 0.9027
2 AUJ 0.8849
3 HTL 0.8822
4 TDM 0.8801
5 R1T 0.8795
6 TZD 0.8775
7 G8G 0.8696
8 8N9 0.8631
9 THD 0.8624
10 TPP PYR 0.8601
11 5SR 0.8564
12 TDL 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OZH; Ligand: HE3; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 1ozh.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 1T9D P22 44.6996
2 1T9D P22 44.6996
3 5WKC TP9 44.6996
4 5WKC AUJ 44.6996
5 1T9D PYD 44.6996
6 1T9D PYD 44.6996
7 1YBH P22 45.2542
8 1YBH P22 45.2542
9 2IHT TPP 46.0733
10 2IHT TPP 46.0733
11 2IHT TPP 46.0733
12 2IHT TPP 46.0733
Pocket No.: 2; Query (leader) PDB : 1OZH; Ligand: HE3; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 1ozh.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2NXW TPP 38.9381
2 2NXW TPP 38.9381
3 4D5G FAD 42.2261
4 4D5G TPP 42.2261
5 1T9D P22 44.6996
6 1T9D P22 44.6996
7 1T9D P25 44.6996
8 1T9D FAD 44.6996
9 1T9D 1MM 44.6996
10 1T9D PYD 44.6996
11 1T9D 1MM 44.6996
12 1T9D P25 44.6996
13 1T9D FAD 44.6996
14 1T9D PYD 44.6996
15 5WKC TP9 44.6996
16 5WKC TP9 44.6996
17 5WKC TP9 44.6996
18 1T9D PYD 44.6996
19 1UPA TPP 46.0733
20 2IHT TPP 46.0733
21 1UPA TPP 46.0733
22 2IHT TPP 46.0733
23 2IHT TPP 46.0733
24 1UPA TPP 46.0733
25 1UPA TPP 46.0733
26 2IHT TPP 46.0733
27 2IHU TP9 47.644
28 2IHU TP9 47.644
29 2IHU TP9 47.644
30 2IHU TP9 47.644
Pocket No.: 3; Query (leader) PDB : 1OZH; Ligand: HE3; Similar sites found with APoc: 32
This union binding pocket(no: 3) in the query (biounit: 1ozh.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2NXW TPP 38.9381
2 2NXW TPP 38.9381
3 4D5G TPP 42.2261
4 4D5G FAD 42.2261
5 1T9D P22 44.6996
6 1T9D P22 44.6996
7 1T9D 1MM 44.6996
8 1T9D PYD 44.6996
9 1T9D FAD 44.6996
10 1T9D P25 44.6996
11 1T9D PYD 44.6996
12 1T9D 1MM 44.6996
13 1T9D P25 44.6996
14 1T9D FAD 44.6996
15 5WKC TP9 44.6996
16 5WKC TP9 44.6996
17 5WKC TP9 44.6996
18 1T9D PYD 44.6996
19 5WKC AUJ 44.6996
20 1T9D PYD 44.6996
21 1UPA TPP 46.0733
22 2IHT TPP 46.0733
23 1UPA TPP 46.0733
24 2IHT TPP 46.0733
25 2IHT TPP 46.0733
26 1UPA TPP 46.0733
27 1UPA TPP 46.0733
28 2IHT TPP 46.0733
29 2IHU TP9 47.644
30 2IHU TP9 47.644
31 2IHU TP9 47.644
32 2IHU TP9 47.644
Pocket No.: 4; Query (leader) PDB : 1OZH; Ligand: HE3; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 1ozh.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 1T9D P22 44.6996
2 1T9D P22 44.6996
3 5WKC TP9 44.6996
4 5WKC AUJ 44.6996
5 1T9D PYD 44.6996
6 1T9D PYD 44.6996
7 1YBH P22 45.2542
8 1YBH P22 45.2542
9 2IHT TPP 46.0733
10 2IHT TPP 46.0733
11 2IHT TPP 46.0733
12 2IHT TPP 46.0733
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