Receptor
PDB id Resolution Class Description Source Keywords
2VU1 1.51 Å EC: 2.3.1.9 BIOSYNTHETIC THIOLASE FROM Z. RAMIGERA. COMPLEX OF WITH O-PA 11-PIVALATE. ZOOGLOEA RAMIGERA ACYLTRANSFERASE PHB BIOSYNTHESIS TRANSFERASE THIOLASE FOL
Ref.: THE SULFUR ATOMS OF THE SUBSTRATE COA AND THE CATAL CYSTEINE ARE REQUIRED FOR A PRODUCTIVE MODE OF SUBS BINDING IN BACTERIAL BIOSYNTHETIC THIOLASE, A THIOESTER-DEPENDENT ENZYME. FEBS J. V. 275 6136 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1394;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
OPI A:1393;
B:1393;
 Valid;
Valid;
 none;
none;
 submit data
346.419 C16 H30 N2 O6 CC(C)...
SO4 A:1395;
A:1396;
B:1394;
B:1395;
D:1393;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
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: OPI; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 OPI 1 1
2 168 0.733333 0.980392
3 PNY 0.516667 0.921569
4 PNS 0.492537 0.8
5 ENW 0.485294 0.942308
6 9EF 0.485294 0.803279
7 PN4 0.484375 0.923077
8 4PS 0.458333 0.8
9 ENV 0.455882 0.903846
10 N7E 0.434211 0.777778
11 H2V 0.434211 0.774194
12 PSR 0.428571 0.774194
13 PCO 0.424242 0.830189
14 PAU 0.423729 0.86
15 9Z3 0.418919 0.783333
16 8H6 0.418919 0.872727
17 JQG 0.417722 0.8
18 FK4 0.414634 0.705882
19 PAZ 0.409091 0.745763
Similar Ligands (3D)
Ligand no: 1; Ligand: OPI; 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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