Receptor
PDB id Resolution Class Description Source Keywords
1OU6 2.07 Å EC: 2.3.1.9 BIOSYNTHETIC THIOLASE FROM ZOOGLOEA RAMIGERA IN COMPLEX WITH PANTETHEINE-11-PIVALATE ZOOGLOEA RAMIGERA THIOLASE FOLD TRANSFERASE
Ref.: THE SURPRISING BINDING MODE OF A COENZYME A ANALOGU O-PANTETHEINE-11-PIVALATE, IN THE CATALYTIC CAVITY BACTERIAL BIOSYNTHETIC THIOLASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
168 A:5001;
B:6001;
 Valid;
Valid;
 none;
none;
 submit data
388.456 C18 H32 N2 O7 CC(=O...
SO4 A:2002;
A:2004;
B:2001;
B:2003;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WKV 2.5 Å EC: 2.3.1.9 BIOSYNTHETIC THIOLASE FROM Z. RAMIGERA. COMPLEX OF THE N316D WITH COENZYME A. ZOOGLOEA RAMIGERA ACYLTRANSFERASE PHB BIOSYNTHESIS CYTOPLASM TRANSFERASE TFOLD
Ref.: THE THIOLASE REACTION MECHANISM: THE IMPORTANCE OF AND HIS348 FOR STABILIZING THE ENOLATE INTERMEDIATE CLAISEN CONDENSATION. BIOCHEMISTRY V. 48 11011 2009
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
10 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
11 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
10 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
11 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 4XL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 1WL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 4O9C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4UBV - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
5 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
7 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
12 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
13 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 7CW5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 6L2C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 4XL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 6BJB - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
18 2IBY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
19 2IBU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
20 2IBW - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
21 1WL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
22 5BZ4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
23 6BJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
24 6PCD - OYA C8 H16 O CCCCCCCC=O
25 6PCC - O8Y C6 H12 O CCCCCC=O
26 4O9C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 168; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 168 1 1
2 OPI 0.733333 0.980392
3 ENW 0.528571 0.924528
4 9EF 0.465753 0.819672
5 PNS 0.452055 0.786885
6 PNY 0.447761 0.903846
7 4PS 0.423077 0.786885
8 PN4 0.422535 0.942308
9 H2V 0.419753 0.761905
10 N7E 0.419753 0.793651
11 ENV 0.4 0.886792
Similar Ligands (3D)
Ligand no: 1; Ligand: 168; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2wkv.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WKV; Ligand: COA; 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: 2wkv.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2wkv.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WKV; Ligand: COA; 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: 2wkv.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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