Receptor
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.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3B2 B:1701;
A:1701;
Valid;
Valid;
none;
none;
submit data
637.663 C23 H36 N5 O10 P S2 Cc1cc...
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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: 3B2; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 3B2 1 1
2 9EF 0.505376 0.786667
3 JQG 0.480392 0.783784
4 SH3 0.46789 0.8125
5 PNS 0.463158 0.783784
6 H2V 0.45098 0.763158
7 PSR 0.446602 0.763158
8 AFY 0.436364 0.78481
9 N7E 0.423077 0.789474
10 PAZ 0.419355 0.693333
Similar Ligands (3D)
Ligand no: 1; Ligand: 3B2; Similar ligands found: 0
No: Ligand Similarity coefficient
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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