Receptor
PDB id Resolution Class Description Source Keywords
3hrq 1.8 Å EC: 7.-.-.- THE PRODUCT TEMPLATE DOMAIN FROM PKSA WITH PALMITATE BOUND ASPERGILLUS PARASITICUS HOT-DOG FOLD PKSA POLYKETIDE SYNTHASE ITERATIVE TYPE I PKAFLATOXIN NORSOLORINIC ACID PRODUCT TEMPLATE DOMAIN ACYLTRANSFERASE MULTIFUNCTIONAL ENZYME PHOSPHOPANTETHEINEBIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL BASIS FOR BIOSYNTHETIC PROGRAMMING OF FU AROMATIC POLYKETIDE CYCLIZATION. NATURE V. 461 1139 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLM A:4000;
B:4000;
 Valid;
Valid;
 none;
none;
 submit data
256.424 C16 H32 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KBZ 1.8 Å EC: 7.-.-.- STRUCTURE OF THE PKSA PRODUCT TEMPLATE DOMAIN IN COMPLEX WIT PHOSPHOPANTETHEINE MIMETIC ASPERGILLUS PARASITICUS AFLATOXIN POLYKETIDE SYNTHASE POLYKETIDE PRODUCT TEMPLATEDEHYDRATASE DOUBLE HOT DOG FOLD CYCLASE TRANSCRIPTION
Ref.: POLYKETIDE MIMETICS YIELD STRUCTURAL AND MECHANISTI INSIGHTS INTO PRODUCT TEMPLATE DOMAIN FUNCTION IN NONREDUCING POLYKETIDE SYNTHASES. PROC. NATL. ACAD. SCI. V. 114 E4142 2017 U.S.A.
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 3HRR - HC8 C16 H16 O5 CC(=O)Cc1c....
2 3HRQ - PLM C16 H32 O2 CCCCCCCCCC....
3 5KBZ - 3B2 C23 H36 N5 O10 P S2 Cc1cc(no1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 3HRR - HC8 C16 H16 O5 CC(=O)Cc1c....
2 3HRQ - PLM C16 H32 O2 CCCCCCCCCC....
3 5KBZ - 3B2 C23 H36 N5 O10 P S2 Cc1cc(no1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 3HRR - HC8 C16 H16 O5 CC(=O)Cc1c....
2 3HRQ - PLM C16 H32 O2 CCCCCCCCCC....
3 5KBZ - 3B2 C23 H36 N5 O10 P S2 Cc1cc(no1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLM; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: PLM; Similar ligands found: 6
No: Ligand Similarity coefficient
1 16A 0.9171
2 O4B 0.9104
3 SP5 0.8963
4 EPA 0.8948
5 SSV 0.8891
6 ACA ACA 0.8666
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KBZ; Ligand: 3B2; 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: 5kbz.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KBZ; Ligand: 3B2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5kbz.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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