Receptor
PDB id Resolution Class Description Source Keywords
1OC1 2.2 Å EC: 1.21.3.1 ISOPENICILLIN N SYNTHASE AMINOADIPOYL-CYSTEINYL-AMINOBUTYRAT COMPLEX EMERICELLA NIDULANS OXIDOREDUCTASE B-LACTAM ANTIBIOTIC OXYGENASE PENICILLIN BIOSYNTHESIS
Ref.: STRUCTURAL STUDIES ON THE REACTION OF ISOPENICILLIN SYNTHASE WITH THE SUBSTRATE ANALOGUE DELTA-(L-ALPHA-AMINOADIPOYL) -L-CYSTEINYL-D-ALPHA-AMINOBUTYRATE BIOCHEM.J. V. 372 687 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASV A:1332;
Valid;
none;
submit data
347.387 C13 H21 N3 O6 S C=C[C...
FE2 A:1333;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
SO4 A:1334;
A:1335;
A:1336;
Invalid;
Invalid;
Invalid;
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
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: ASV; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ASV 1 1
2 W05 0.644068 0.925
3 VB1 0.644068 0.902439
4 CDH 0.639344 0.906977
5 ACV 0.622951 0.880952
6 HCG 0.616667 0.925
7 BCV 0.612903 0.902439
8 M8F 0.59375 0.840909
9 M9F 0.584615 0.840909
10 HFV 0.584615 0.804348
11 KKA 0.578947 0.897436
12 ACW 0.575758 0.804348
13 M2W 0.575758 0.804348
14 OCV 0.522388 0.755556
15 WT4 0.507246 0.860465
16 V10 0.5 0.744681
17 V20 0.5 0.744681
18 HCV 0.5 0.880952
19 GSH 0.446154 0.9
20 ACC 0.43662 0.822222
21 HGS 0.432836 0.880952
22 3GC 0.416667 0.871795
Similar Ligands (3D)
Ligand no: 1; Ligand: ASV; Similar ligands found: 7
No: Ligand Similarity coefficient
1 SCV 0.9557
2 MDZ 0.9548
3 W2X 0.9365
4 VAZ 0.9046
5 IP1 0.9018
6 M11 0.9005
7 A14 0.8840
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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