Receptor
PDB id Resolution Class Description Source Keywords
1IUP 1.6 Å EC: 3.7.1.9 META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) S103A MUTANT COMPLEXED WITH I SOBUTYRATES PSEUDOMONAS FLUORESCENS AROMATIC COMPOUNDS CUMENE ISOPROPYLBENZENE META-CLEAVAGE COMPOUND HYDROLASE POLYCHLORINATED BIPHENYL DEGRADATION PSEUDOMONAS FLUORESCENS IP01 ALPHA/BETA-HYDROLASE SUBSTRATE SPECIFICITY CUMENE DEGRADATION PCB BETA- KETOLASE
Ref.: CRYSTAL STRUCTURES OF A META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) COMPLEXED WITH CLEAVAGE PRODUCTS PROTEIN SCI. V. 11 2184 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALQ A:1300;
A:1301;
A:1302;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 2.9 mM
88.105 C4 H8 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IUP 1.6 Å EC: 3.7.1.9 META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) S103A MUTANT COMPLEXED WITH I SOBUTYRATES PSEUDOMONAS FLUORESCENS AROMATIC COMPOUNDS CUMENE ISOPROPYLBENZENE META-CLEAVAGE COMPOUND HYDROLASE POLYCHLORINATED BIPHENYL DEGRADATION PSEUDOMONAS FLUORESCENS IP01 ALPHA/BETA-HYDROLASE SUBSTRATE SPECIFICITY CUMENE DEGRADATION PCB BETA- KETOLASE
Ref.: CRYSTAL STRUCTURES OF A META-CLEAVAGE PRODUCT HYDROLASE FROM PSEUDOMONAS FLUORESCENS IP01 (CUMD) COMPLEXED WITH CLEAVAGE PRODUCTS PROTEIN SCI. V. 11 2184 2002
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
2 1UK6 - PPI C3 H6 O2 CCC(=O)O
3 1UKA - SMB C5 H10 O2 CC[C@H](C)....
4 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
5 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
6 1UK7 - BUA C4 H8 O2 CCCC(=O)O
7 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
2 1UK6 - PPI C3 H6 O2 CCC(=O)O
3 1UKA - SMB C5 H10 O2 CC[C@H](C)....
4 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
5 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
6 1UK7 - BUA C4 H8 O2 CCCC(=O)O
7 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS Kd = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALQ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 ALQ 1 1
2 KIV 0.5625 0.642857
3 SMB 0.5 0.615385
4 ACY 0.461538 0.777778
5 IVA 0.444444 0.692308
6 HBS 0.4375 0.636364
7 HBR 0.4375 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IUP; Ligand: ALQ; 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: 1iup.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IUP; Ligand: ALQ; 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: 1iup.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IUP; Ligand: ALQ; 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: 1iup.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IUP; Ligand: ALQ; 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: 1iup.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1iup.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IUP; Ligand: ALQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1iup.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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