Receptor
PDB id Resolution Class Description Source Keywords
2JB4 1.3 Å EC: 1.21.3.1 ISOPENICILLIN N SYNTHASE WITH A 2-THIABICYCLOHEPTAN-6-ONE PRODUCT ANALOGUE EMERICELLA NIDULANS ANTIBIOTIC BIOSYNTHESIS PENICILLIN BIOSYNTHESIS IRON OXYGENASE VITAMIN C METAL-BINDING OXIDOREDUCTASE B-LACTAM ANTIBIOTIC
Ref.: A CYCLOBUTANONE ANALOGUE MIMICS PENICILLIN IN BINDING TO ISOPENICILLIN N SYNTHASE. CHEMBIOCHEM V. 8 2003 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A14 A:1332;
Valid;
none;
submit data
358.41 C15 H22 N2 O6 S CC1([...
FE A:1333;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
GOL A:1335;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1334;
A:1336;
Invalid;
Invalid;
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
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 (37)
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 6Y0O - ACV C14 H25 N3 O6 S CC(C)[C@H]....
21 1HB3 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
22 1ODM - ASV C13 H21 N3 O6 S C=C[C@H](C....
23 2Y60 - M8F C14 H25 N3 O6 S2 CSCC[C@H](....
24 1W3V - MDZ C15 H26 N2 O7 S CC(C)[C@H]....
25 1QJF - ACS C13 H21 N3 O7 S2 C[S@](=O)C....
26 1UZW - CDH C14 H23 N3 O6 S CC(=C)[C@H....
27 2IVI - ACW C15 H25 N3 O6 S CC1(CC1)[C....
28 2VAU - V20 C13 H22 N2 O7 S2 CSC[C@H](C....
29 1W03 - HCG C11 H19 N3 O6 S C(C[C@@H](....
30 1BK0 - ACV C14 H25 N3 O6 S CC(C)[C@H]....
31 1OBN - ASV C13 H21 N3 O6 S C=C[C@H](C....
32 3ZOI - M2W C14 H25 N3 O7 S C[C@@H]([C....
33 2VBD - V10 C13 H22 N2 O7 S2 CSC[C@@H](....
34 1W05 - W05 C12 H21 N3 O6 S C[C@H](C(=....
35 2WO7 - ASV C13 H21 N3 O6 S C=C[C@H](C....
36 1QIQ - ACC C13 H24 N3 O6 S2 CSC[C@H](C....
37 1BLZ - ACV C14 H25 N3 O6 S CC(C)[C@H]....
70% Homology Family (37)
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 6Y0O - ACV C14 H25 N3 O6 S CC(C)[C@H]....
21 1HB3 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
22 1ODM - ASV C13 H21 N3 O6 S C=C[C@H](C....
23 2Y60 - M8F C14 H25 N3 O6 S2 CSCC[C@H](....
24 1W3V - MDZ C15 H26 N2 O7 S CC(C)[C@H]....
25 1QJF - ACS C13 H21 N3 O7 S2 C[S@](=O)C....
26 1UZW - CDH C14 H23 N3 O6 S CC(=C)[C@H....
27 2IVI - ACW C15 H25 N3 O6 S CC1(CC1)[C....
28 2VAU - V20 C13 H22 N2 O7 S2 CSC[C@H](C....
29 1W03 - HCG C11 H19 N3 O6 S C(C[C@@H](....
30 1BK0 - ACV C14 H25 N3 O6 S CC(C)[C@H]....
31 1OBN - ASV C13 H21 N3 O6 S C=C[C@H](C....
32 3ZOI - M2W C14 H25 N3 O7 S C[C@@H]([C....
33 2VBD - V10 C13 H22 N2 O7 S2 CSC[C@@H](....
34 1W05 - W05 C12 H21 N3 O6 S C[C@H](C(=....
35 2WO7 - ASV C13 H21 N3 O6 S C=C[C@H](C....
36 1QIQ - ACC C13 H24 N3 O6 S2 CSC[C@H](C....
37 1BLZ - ACV C14 H25 N3 O6 S CC(C)[C@H]....
50% Homology Family (37)
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 6Y0O - ACV C14 H25 N3 O6 S CC(C)[C@H]....
21 1HB3 - SCV C14 H22 N2 O8 S CC(C)[C@H]....
22 1ODM - ASV C13 H21 N3 O6 S C=C[C@H](C....
23 2Y60 - M8F C14 H25 N3 O6 S2 CSCC[C@H](....
24 1W3V - MDZ C15 H26 N2 O7 S CC(C)[C@H]....
25 1QJF - ACS C13 H21 N3 O7 S2 C[S@](=O)C....
26 1UZW - CDH C14 H23 N3 O6 S CC(=C)[C@H....
27 2IVI - ACW C15 H25 N3 O6 S CC1(CC1)[C....
28 2VAU - V20 C13 H22 N2 O7 S2 CSC[C@H](C....
29 1W03 - HCG C11 H19 N3 O6 S C(C[C@@H](....
30 1BK0 - ACV C14 H25 N3 O6 S CC(C)[C@H]....
31 1OBN - ASV C13 H21 N3 O6 S C=C[C@H](C....
32 3ZOI - M2W C14 H25 N3 O7 S C[C@@H]([C....
33 2VBD - V10 C13 H22 N2 O7 S2 CSC[C@@H](....
34 1W05 - W05 C12 H21 N3 O6 S C[C@H](C(=....
35 2WO7 - ASV C13 H21 N3 O6 S C=C[C@H](C....
36 1QIQ - ACC C13 H24 N3 O6 S2 CSC[C@H](C....
37 1BLZ - ACV C14 H25 N3 O6 S CC(C)[C@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A14; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 A14 1 1
2 IP1 0.493506 0.790323
3 APV 0.43038 0.676923
4 P1C 0.404762 0.608696
Similar Ligands (3D)
Ligand no: 1; Ligand: A14; Similar ligands found: 6
No: Ligand Similarity coefficient
1 CDH 0.8960
2 ACS 0.8945
3 ASV 0.8840
4 VAZ 0.8610
5 ACV 0.8600
6 ACW 0.8551
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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