Receptor
PDB id Resolution Class Description Source Keywords
1W03 2.1 Å EC: 1.21.3.1 ISOPENICILLIN N SYNTHASE AMINOADIPOYL-CYSTEINYL-GLYCINE-FE COMPLEX EMERICELLA NIDULANS OXIDOREDUCTASE B-LACTAM ANTIBIOTIC OXYGENASE PENICILLIN BIOSYNTHESIS
Ref.: STRUCTURAL STUDIES ON THE REACTION OF ISOPENICILLIN SYNTHASE WITH THE TRUNCATED SUBSTRATE ANALOGUES DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE AN DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D- ALANINE BIOCHEMISTRY V. 44 6619 200
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:1333;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+2...
HCG A:1332;
 Valid;
 none;
 submit data
321.35 C11 H19 N3 O6 S C(C[C...
SO4 A:1334;
 Invalid;
 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: HCG; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 HCG 1 1
2 GSH 0.75 0.973684
3 VB1 0.62069 0.925
4 W05 0.62069 0.948718
5 ASV 0.616667 0.925
6 ACV 0.6 0.902439
7 CDH 0.590164 0.840909
8 BCV 0.590164 0.925
9 HFV 0.587302 0.822222
10 KKA 0.581818 0.921053
11 M8F 0.571429 0.860465
12 M9F 0.5625 0.860465
13 KGT 0.561404 0.9
14 M2W 0.553846 0.822222
15 ACW 0.553846 0.822222
16 HGS 0.55 0.95
17 OCV 0.546875 0.772727
18 GSM 0.52381 0.857143
19 V20 0.522388 0.76087
20 V10 0.522388 0.76087
21 GDS 0.507937 0.860465
22 GS8 0.507937 0.822222
23 GTS 0.507937 0.649123
24 GCG 0.507042 0.883721
25 GSF 0.5 0.711538
26 HCV 0.5 0.902439
27 AHE 0.492308 0.878049
28 TS5 0.486486 0.904762
29 WT4 0.485294 0.880952
30 HGD 0.484848 0.860465
31 3GC 0.464286 0.894737
32 BWS 0.451613 0.85
33 TGG 0.450704 0.878049
34 UN1 0.44 0.657895
35 11C 0.44 0.657895
36 GSB 0.428571 0.857143
37 0HH 0.428571 0.804348
38 MDZ 0.414286 0.688889
39 M11 0.414286 0.688889
40 VAZ 0.413333 0.666667
41 GSO 0.405063 0.837209
42 BOB 0.404762 0.770833
43 GTB 0.402439 0.62069
Similar Ligands (3D)
Ligand no: 1; Ligand: HCG; Similar ligands found: 2
No: Ligand Similarity coefficient
1 ACC 0.9038
2 SCV 0.8784
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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