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 8 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 5 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 (20)
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 4XL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 2IBY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 2IBU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 2IBW - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
18 1WL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
19 5BZ4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
20 4O9C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 168; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 168 1 1
2 OPI 0.733333 0.980392
3 ENW 0.528571 0.924528
4 PNS 0.452055 0.786885
5 PNY 0.447761 0.903846
6 4PS 0.423077 0.786885
7 PN4 0.422535 0.942308
8 H2V 0.419753 0.761905
9 N7E 0.419753 0.793651
10 ENV 0.4 0.886792
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 2wkv.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F2U M77 0.03192 0.40483 1.53061
2 5AB7 MLC 0.0005575 0.44007 2.55102
3 3LXI CAM 0.04978 0.40384 2.80612
4 5HVJ ANP 0.02702 0.41348 2.85714
5 1GVF PGH 0.04676 0.40349 3.4965
6 4BI7 PGA 0.0274 0.41207 3.50195
7 4LS7 1X9 0.02022 0.40446 4.33673
8 2HHP FLC 0.01379 0.42282 4.84694
9 5W3Y ACO 0.01771 0.4273 6.25
10 5EYW PGA 0.0438 0.40125 7.22892
11 5LNQ CAA 0.00002827 0.49115 16.8367
Pocket No.: 3; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WKV; Ligand: COA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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