Receptor
PDB id Resolution Class Description Source Keywords
3ZKY 1.45 Å EC: 1.21.3.1 ISOPENICILLIN N SYNTHASE WITH SUBSTRATE ANALOGUE AHCMC EMERICELLA NIDULANS SYNTHASE ANTIBIOTIC BIOSYNTHESIS B-LACTAM ANTIBIOTIC OXIDOREDUCTASE OXYGENASE PENICILLIN BIOSYNTHESIS
Ref.: THE INTERACTION OF ISOPENICILLIN N SYNTHASE WITH HO SUBSTRATE ANALOGUES DELTA-(L-ALPHA-AMINOADIPOYL)-L-HOMOCYSTEINYL-D-XAA CHARACTERISED BY PROTEIN CRYSTALLOGRAPHY. CHEMBIOCHEM V. 14 599 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1334;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
GOL A:1335;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
FE A:1332;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
WT4 A:1333;
Valid;
none;
submit data
395.495 C14 H25 N3 O6 S2 CSC[C...
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: WT4; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 WT4 1 1
2 HCV 0.65625 0.883721
3 KKA 0.62069 0.853659
4 M8F 0.606061 0.97619
5 VB1 0.578125 0.904762
6 ACC 0.558824 0.953488
7 W05 0.530303 0.926829
8 M9F 0.528571 0.886364
9 ACV 0.514706 0.883721
10 V20 0.513889 0.866667
11 V10 0.513889 0.866667
12 CDH 0.507246 0.866667
13 ASV 0.507246 0.860465
14 BCV 0.507246 0.860465
15 HFV 0.486111 0.770833
16 HCG 0.485294 0.880952
17 ACW 0.479452 0.847826
18 M2W 0.479452 0.847826
19 OCV 0.472222 0.76087
20 VAZ 0.43038 0.690909
21 SCV 0.413333 0.653061
22 GSM 0.410959 0.928571
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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