Receptor
PDB id Resolution Class Description Source Keywords
2IVI 1.3 Å EC: 1.21.3.1 ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (ANAEROBIC AC-METHYL-CYCLOPROPYLGLYCINE FE COMPLEX) EMERICELLA NIDULANS ANTBIOTIC BIOSYNTHESIS ANTIBIOTIC BIOSYNTHESIS IRON OXYGENASE VITAMIN C METAL-BINDING PENICILLIN BIOSYNTHESIS OXIDOREDUCTASE B-LACTAM ANTIBIOTIC
Ref.: INTERACTIONS OF ISOPENICILLIN N SYNTHASE WITH CYCLOPROPYL-CONTAINING SUBSTRATE ANALOGUES REVEAL NEW MECHANISTIC INSIGHT. BIOCHEMISTRY V. 46 4755 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACW B:1332;
Valid;
none;
submit data
375.441 C15 H25 N3 O6 S CC1(C...
FE2 B:1335;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
SO4 B:1333;
B:1334;
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 (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: ACW; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 ACW 1 1
2 W05 0.629032 0.863636
3 VB1 0.629032 0.844444
4 ACV 0.609375 0.826087
5 CDH 0.6 0.8125
6 BCV 0.6 0.886364
7 M2W 0.588235 0.76
8 M8F 0.58209 0.869565
9 ASV 0.575758 0.804348
10 M9F 0.573529 0.791667
11 HCG 0.553846 0.822222
12 HFV 0.550725 0.76
13 OCV 0.536232 0.714286
14 KKA 0.516129 0.795455
15 V10 0.513889 0.74
16 V20 0.513889 0.74
17 HCV 0.492958 0.826087
18 WT4 0.479452 0.847826
19 ACC 0.413333 0.8125
20 GSH 0.4 0.8
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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