Receptor
PDB id Resolution Class Description Source Keywords
1GM7 1.45 Å EC: 3.5.1.11 CRYSTAL STRUCTURES OF PENICILLIN ACYLASE ENZYME-SUBSTRATE CO STRUCTURAL INSIGHTS INTO THE CATALYTIC MECHANISM ESCHERICHIA COLI ANTIBIOTIC RESISTANCE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PENICILLIN ACYLASE ENZYME- SU COMPLEXES: STRUCTURAL INSIGHTS INTO THE CATALYTIC M J.MOL.BIOL. V. 313 139 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:1576;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
EDO A:1210;
A:1211;
B:1558;
B:1559;
B:1560;
B:1561;
B:1562;
B:1563;
B:1564;
B:1565;
B:1566;
B:1567;
B:1568;
B:1569;
B:1570;
B:1571;
B:1572;
B:1573;
B:1574;
B:1575;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PNN B:1577;
Valid;
none;
submit data
334.39 C16 H18 N2 O4 S CC1([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AJQ 2.05 Å EC: 3.5.1.11 PENICILLIN ACYLASE COMPLEXED WITH THIOPHENEACETIC ACID ESCHERICHIA COLI ANTIBIOTIC RESISTANCE LIGAND INDUCED CONFORMATIONAL CHANGEHYDROLASE
Ref.: LIGAND-INDUCED CONFORMATIONAL CHANGE IN PENICILLIN J.MOL.BIOL. V. 284 463 1998
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GM7 - PNN C16 H18 N2 O4 S CC1([C@@H]....
2 1K7D Ki = 0.47 mM GRO C9 H10 O2 C[C@H](c1c....
3 1AJQ Ki = 0.049 mM SPA C6 H6 O2 S c1cc(sc1)C....
4 1KEC Ki = 0.2 mM GRO C9 H10 O2 C[C@H](c1c....
5 1GM9 - SOX C16 H20 N2 O5 S CC1([C@@H]....
6 1AI5 Ki = 0.189 mM MNP C8 H7 N O4 c1cc(cc(c1....
7 1AJN Ki = 2.32 mM AAN C8 H7 N O4 c1cc(ccc1C....
8 1PNL - PAC C8 H8 O2 c1ccc(cc1)....
9 1K5Q Ki = 1.1 mM PAC C8 H8 O2 c1ccc(cc1)....
10 1FXH - PAC C8 H8 O2 c1ccc(cc1)....
11 1AI4 Ki = 3.13 mM DHY C8 H8 O4 c1cc(c(cc1....
12 1FXV - PNN C16 H18 N2 O4 S CC1([C@@H]....
13 1AJP Ki = 5.85 mM OMD C8 H8 O4 c1cc(c(cc1....
14 1K5S Ki = 0.124 mM GRO C9 H10 O2 C[C@H](c1c....
15 1GM8 - SOX C16 H20 N2 O5 S CC1([C@@H]....
16 1AI7 Ki = 0.082 mM IPH C6 H6 O c1ccc(cc1)....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GM7 - PNN C16 H18 N2 O4 S CC1([C@@H]....
2 1K7D Ki = 0.47 mM GRO C9 H10 O2 C[C@H](c1c....
3 1AJQ Ki = 0.049 mM SPA C6 H6 O2 S c1cc(sc1)C....
4 1KEC Ki = 0.2 mM GRO C9 H10 O2 C[C@H](c1c....
5 1GM9 - SOX C16 H20 N2 O5 S CC1([C@@H]....
6 1AI5 Ki = 0.189 mM MNP C8 H7 N O4 c1cc(cc(c1....
7 1AJN Ki = 2.32 mM AAN C8 H7 N O4 c1cc(ccc1C....
8 1PNL - PAC C8 H8 O2 c1ccc(cc1)....
9 1K5Q Ki = 1.1 mM PAC C8 H8 O2 c1ccc(cc1)....
10 1FXH - PAC C8 H8 O2 c1ccc(cc1)....
11 1AI4 Ki = 3.13 mM DHY C8 H8 O4 c1cc(c(cc1....
12 1FXV - PNN C16 H18 N2 O4 S CC1([C@@H]....
13 1AJP Ki = 5.85 mM OMD C8 H8 O4 c1cc(c(cc1....
14 1K5S Ki = 0.124 mM GRO C9 H10 O2 C[C@H](c1c....
15 1GM8 - SOX C16 H20 N2 O5 S CC1([C@@H]....
16 1AI7 Ki = 0.082 mM IPH C6 H6 O c1ccc(cc1)....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GM7 - PNN C16 H18 N2 O4 S CC1([C@@H]....
2 1K7D Ki = 0.47 mM GRO C9 H10 O2 C[C@H](c1c....
3 1AJQ Ki = 0.049 mM SPA C6 H6 O2 S c1cc(sc1)C....
4 1KEC Ki = 0.2 mM GRO C9 H10 O2 C[C@H](c1c....
5 1GM9 - SOX C16 H20 N2 O5 S CC1([C@@H]....
6 1AI5 Ki = 0.189 mM MNP C8 H7 N O4 c1cc(cc(c1....
7 1AJN Ki = 2.32 mM AAN C8 H7 N O4 c1cc(ccc1C....
8 1PNL - PAC C8 H8 O2 c1ccc(cc1)....
9 1K5Q Ki = 1.1 mM PAC C8 H8 O2 c1ccc(cc1)....
10 1FXH - PAC C8 H8 O2 c1ccc(cc1)....
11 1AI4 Ki = 3.13 mM DHY C8 H8 O4 c1cc(c(cc1....
12 1FXV - PNN C16 H18 N2 O4 S CC1([C@@H]....
13 1AJP Ki = 5.85 mM OMD C8 H8 O4 c1cc(c(cc1....
14 1K5S Ki = 0.124 mM GRO C9 H10 O2 C[C@H](c1c....
15 1GM8 - SOX C16 H20 N2 O5 S CC1([C@@H]....
16 1AI7 Ki = 0.082 mM IPH C6 H6 O c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PNN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PNN 1 1
2 PN1 0.565789 0.898305
3 AIC 0.565789 0.898305
4 IP1 0.539474 0.873016
5 SOX 0.539474 0.863636
Similar Ligands (3D)
Ligand no: 1; Ligand: PNN; Similar ligands found: 3
No: Ligand Similarity coefficient
1 PNK 0.8929
2 M0S 0.8627
3 DN8 0.8564
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AJQ; Ligand: SPA; 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: 1ajq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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