Receptor
PDB id Resolution Class Description Source Keywords
3HRR 1.9 Å EC: 7.-.-.- THE PRODUCT TEMPLATE DOMAIN FROM PKSA WITH HARRIS COMPOUND B ASPERGILLUS PARASITICUS PKSA AFLATOXIN NORSOLORINIC ACID POLYKETIDE POLYKETIDE SPKS ITERATIVE TYPE I PKS HARRIS COMPOUND HOT-DOG FOLD ACYLTRANSFERASE MULTIFUNCTIONAL ENZYME PHOSPHOPANTETHEINETRANSFERASE TRANSCRIPTION
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
HC8 A:4000;
B:4000;
 Valid;
Valid;
 none;
none;
 submit data
288.295 C16 H16 O5 CC(=O...
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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: HC8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HC8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HC8; Similar ligands found: 58
No: Ligand Similarity coefficient
1 EMO 0.9094
2 NOM 0.9025
3 HNA 0.8994
4 AZN 0.8989
5 AO6 0.8988
6 113 0.8987
7 2LW 0.8982
8 DX1 0.8970
9 JRO 0.8964
10 SDN 0.8963
11 AH3 0.8959
12 NRA 0.8958
13 B98 0.8938
14 RHN 0.8929
15 1YE 0.8893
16 MRI 0.8868
17 34L 0.8866
18 Z17 0.8839
19 9GW 0.8813
20 CZ0 0.8807
21 A0O 0.8806
22 DX7 0.8791
23 0SX 0.8775
24 GNJ 0.8772
25 CC6 0.8769
26 KMP 0.8768
27 CUE 0.8760
28 MNX 0.8752
29 272 0.8749
30 WS6 0.8734
31 E1K 0.8729
32 TK4 0.8725
33 JTA 0.8722
34 GNV 0.8717
35 PRL 0.8717
36 DNQ 0.8705
37 WUB 0.8700
38 LUM 0.8695
39 SU9 0.8684
40 CNI 0.8675
41 UN9 0.8674
42 IQZ 0.8672
43 27M 0.8661
44 TXQ 0.8644
45 1WO 0.8637
46 GNY 0.8637
47 AO 0.8622
48 VKE 0.8619
49 HRM 0.8610
50 JWS 0.8607
51 MC 0.8601
52 DT7 0.8599
53 2WU 0.8599
54 18E 0.8599
55 2PW 0.8576
56 FNT 0.8573
57 K8W 0.8540
58 39Z 0.8507
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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