Receptor
PDB id Resolution Class Description Source Keywords
1W3X 1.46 Å EC: 1.21.3.1 ISOPENICILLIN N SYNTHASE D-(L-A-AMINOADIPOYL)-(3R)-METHYL-L- CYSTEINE D-A-HYDROXYISOVALERYL ESTER COMPLEX (OXYGEN E XPOSED 5 MINUTES 20 BAR) EMERICELLA NIDULANS SYNTHASE 3D-STRUCTURE ANTIBIOTIC BIOSYNTHESIS B-LACTAM ANTIBIOTIC IRON OXIDOREDUCTASE OXYGENASE PENICILLIN BIOSYNTHESIS
Ref.: UNEXPECTED OXIDATION OF A DEPSIPEPTIDE SUBSTRATE ANALOGUE IN CRYSTALLINE ISOPENICILLIN N SYNTHASE. CHEMBIOCHEM V. 7 351 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:1332;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
W2X A:1333;
Valid;
none;
submit data
392.425 C15 H24 N2 O8 S C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ODM 1.15 Å EC: 1.21.3.1 ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ANAEROBI VINYLGLYCINE FE COMPLEX) EMERICELLA NIDULANS ANTIBIOTIC BIOSYNTHESIS B-LACTAM ANTIBIOTIC OXYGENASE PENBIOSYNTHESIS OXIDOREDUCTASE IRON
Ref.: CRYSTALLOGRAPHIC STUDIES ON THE REACTION OF ISOPENI SYNTHASE WITH AN UNSATURATED SUBSTRATE ANALOGUE ORG.BIOMOL.CHEM. V. 1 1455 2003
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZKY - WT4 C14 H25 N3 O6 S2 CSC[C@H](C....
2 2Y6F - M9F C14 H25 N3 O6 S2 CC([C@H](C....
3 1HB2 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
4 1ODN - APV C13 H19 N3 O7 S C(C[C@@H](....
5 2VBB - VAZ C13 H22 N2 O9 S2 CS[C@@H]([....
6 3ZKU - HCV C15 H27 N3 O6 S CC(C)[C@H]....
7 2VBP - VB1 C13 H23 N3 O6 S CC[C@@H](C....
8 4BB3 - KKA C10 H18 N2 O5 S C(C[C@@H](....
9 1QJE - IP1 C14 H21 N3 O6 S CC1([C@@H]....
10 1HB4 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
11 2BU9 - HFV C14 H19 F6 N3 O6 S C(C[C@@H](....
12 1W06 - W05 C12 H21 N3 O6 S C[C@H](C(=....
13 1OC1 - ASV C13 H21 N3 O6 S C=C[C@H](C....
14 1HB1 - OCV C14 H24 N2 O7 S CC(C)[C@H]....
15 2IVJ - BCV C14 H23 N3 O6 S C1CC1[C@H]....
16 2JB4 - A14 C15 H22 N2 O6 S CC1([C@@H]....
17 2VCM - M11 C15 H26 N2 O7 S CC(C)[C@H]....
18 1W04 - HCG C11 H19 N3 O6 S C(C[C@@H](....
19 1W3X - W2X C15 H24 N2 O8 S C[C@H](CO)....
20 1HB3 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
21 1ODM - ASV C13 H21 N3 O6 S C=C[C@H](C....
22 2Y60 - M8F C14 H25 N3 O6 S2 CSCC[C@H](....
23 1W3V - MDZ C15 H26 N2 O7 S CC(C)[C@H]....
24 1QJF - ACS C13 H21 N3 O7 S2 C[S@](=O)C....
25 1UZW - CDH C14 H23 N3 O6 S CC(=C)[C@H....
26 2IVI - ACW C15 H25 N3 O6 S CC1(CC1)[C....
27 2VAU - V20 C13 H22 N2 O7 S2 CSC[C@H](C....
28 1W03 - HCG C11 H19 N3 O6 S C(C[C@@H](....
29 1BK0 - ACV C14 H25 N3 O6 S CC(C)[C@H]....
30 1OBN - ASV C13 H21 N3 O6 S C=C[C@H](C....
31 3ZOI - M2W C14 H25 N3 O7 S C[C@@H]([C....
32 2VBD - V10 C13 H22 N2 O7 S2 CSC[C@@H](....
33 1W05 - W05 C12 H21 N3 O6 S C[C@H](C(=....
34 2WO7 - ASV C13 H21 N3 O6 S C=C[C@H](C....
35 1QIQ - ACC C13 H24 N3 O6 S2 CSC[C@H](C....
36 1BLZ - ACV C14 H25 N3 O6 S CC(C)[C@H]....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZKY - WT4 C14 H25 N3 O6 S2 CSC[C@H](C....
2 2Y6F - M9F C14 H25 N3 O6 S2 CC([C@H](C....
3 1HB2 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
4 1ODN - APV C13 H19 N3 O7 S C(C[C@@H](....
5 2VBB - VAZ C13 H22 N2 O9 S2 CS[C@@H]([....
6 3ZKU - HCV C15 H27 N3 O6 S CC(C)[C@H]....
7 2VBP - VB1 C13 H23 N3 O6 S CC[C@@H](C....
8 4BB3 - KKA C10 H18 N2 O5 S C(C[C@@H](....
9 1QJE - IP1 C14 H21 N3 O6 S CC1([C@@H]....
10 1HB4 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
11 2BU9 - HFV C14 H19 F6 N3 O6 S C(C[C@@H](....
12 1W06 - W05 C12 H21 N3 O6 S C[C@H](C(=....
13 1OC1 - ASV C13 H21 N3 O6 S C=C[C@H](C....
14 1HB1 - OCV C14 H24 N2 O7 S CC(C)[C@H]....
15 2IVJ - BCV C14 H23 N3 O6 S C1CC1[C@H]....
16 2JB4 - A14 C15 H22 N2 O6 S CC1([C@@H]....
17 2VCM - M11 C15 H26 N2 O7 S CC(C)[C@H]....
18 1W04 - HCG C11 H19 N3 O6 S C(C[C@@H](....
19 1W3X - W2X C15 H24 N2 O8 S C[C@H](CO)....
20 1HB3 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
21 1ODM - ASV C13 H21 N3 O6 S C=C[C@H](C....
22 2Y60 - M8F C14 H25 N3 O6 S2 CSCC[C@H](....
23 1W3V - MDZ C15 H26 N2 O7 S CC(C)[C@H]....
24 1QJF - ACS C13 H21 N3 O7 S2 C[S@](=O)C....
25 1UZW - CDH C14 H23 N3 O6 S CC(=C)[C@H....
26 2IVI - ACW C15 H25 N3 O6 S CC1(CC1)[C....
27 2VAU - V20 C13 H22 N2 O7 S2 CSC[C@H](C....
28 1W03 - HCG C11 H19 N3 O6 S C(C[C@@H](....
29 1BK0 - ACV C14 H25 N3 O6 S CC(C)[C@H]....
30 1OBN - ASV C13 H21 N3 O6 S C=C[C@H](C....
31 3ZOI - M2W C14 H25 N3 O7 S C[C@@H]([C....
32 2VBD - V10 C13 H22 N2 O7 S2 CSC[C@@H](....
33 1W05 - W05 C12 H21 N3 O6 S C[C@H](C(=....
34 2WO7 - ASV C13 H21 N3 O6 S C=C[C@H](C....
35 1QIQ - ACC C13 H24 N3 O6 S2 CSC[C@H](C....
36 1BLZ - ACV C14 H25 N3 O6 S CC(C)[C@H]....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZKY - WT4 C14 H25 N3 O6 S2 CSC[C@H](C....
2 2Y6F - M9F C14 H25 N3 O6 S2 CC([C@H](C....
3 1HB2 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
4 1ODN - APV C13 H19 N3 O7 S C(C[C@@H](....
5 2VBB - VAZ C13 H22 N2 O9 S2 CS[C@@H]([....
6 3ZKU - HCV C15 H27 N3 O6 S CC(C)[C@H]....
7 2VBP - VB1 C13 H23 N3 O6 S CC[C@@H](C....
8 4BB3 - KKA C10 H18 N2 O5 S C(C[C@@H](....
9 1QJE - IP1 C14 H21 N3 O6 S CC1([C@@H]....
10 1HB4 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
11 2BU9 - HFV C14 H19 F6 N3 O6 S C(C[C@@H](....
12 1W06 - W05 C12 H21 N3 O6 S C[C@H](C(=....
13 1OC1 - ASV C13 H21 N3 O6 S C=C[C@H](C....
14 1HB1 - OCV C14 H24 N2 O7 S CC(C)[C@H]....
15 2IVJ - BCV C14 H23 N3 O6 S C1CC1[C@H]....
16 2JB4 - A14 C15 H22 N2 O6 S CC1([C@@H]....
17 2VCM - M11 C15 H26 N2 O7 S CC(C)[C@H]....
18 1W04 - HCG C11 H19 N3 O6 S C(C[C@@H](....
19 1W3X - W2X C15 H24 N2 O8 S C[C@H](CO)....
20 1HB3 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
21 1ODM - ASV C13 H21 N3 O6 S C=C[C@H](C....
22 2Y60 - M8F C14 H25 N3 O6 S2 CSCC[C@H](....
23 1W3V - MDZ C15 H26 N2 O7 S CC(C)[C@H]....
24 1QJF - ACS C13 H21 N3 O7 S2 C[S@](=O)C....
25 1UZW - CDH C14 H23 N3 O6 S CC(=C)[C@H....
26 2IVI - ACW C15 H25 N3 O6 S CC1(CC1)[C....
27 2VAU - V20 C13 H22 N2 O7 S2 CSC[C@H](C....
28 1W03 - HCG C11 H19 N3 O6 S C(C[C@@H](....
29 1BK0 - ACV C14 H25 N3 O6 S CC(C)[C@H]....
30 1OBN - ASV C13 H21 N3 O6 S C=C[C@H](C....
31 3ZOI - M2W C14 H25 N3 O7 S C[C@@H]([C....
32 2VBD - V10 C13 H22 N2 O7 S2 CSC[C@@H](....
33 1W05 - W05 C12 H21 N3 O6 S C[C@H](C(=....
34 2WO7 - ASV C13 H21 N3 O6 S C=C[C@H](C....
35 1QIQ - ACC C13 H24 N3 O6 S2 CSC[C@H](C....
36 1BLZ - ACV C14 H25 N3 O6 S CC(C)[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: W2X; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 W2X 1 1
2 SCV 0.602941 0.787234
3 M11 0.493151 0.782609
4 MDZ 0.493151 0.782609
5 OCV 0.493151 0.787234
6 CDH 0.426667 0.77551
7 KKA 0.426471 0.717391
8 V10 0.417722 0.77551
9 V20 0.417722 0.77551
10 VAZ 0.414634 0.684211
11 W05 0.405405 0.708333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ODM; Ligand: ASV; 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: 1odm.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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