Structure of PDB 7olp Chain A Binding Site BS02

Receptor Information

>7olp Chain A (length=287) Species: 227321 (Aspergillus nidulans FGSC A4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIE
PIPAAKTKDHPNHILSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAF
HVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINF
LVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDS
TIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQR
LLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL

Ligand information

Ligand ID

58J

InChI

InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-

InChIKey

MWFWGXGLRBDFOQ-WJDWOHSUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	CN1C(=Cc2ccc(cc2)OC)C(=O)Nc3ccccc3C1=O
CACTVS 3.385	COc1ccc(cc1)/C=C/2N(C)C(=O)c3ccccc3NC/2=O
ACDLabs 12.01	C2(N(/C(=C\c1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
CACTVS 3.385	COc1ccc(cc1)C=C2N(C)C(=O)c3ccccc3NC2=O
OpenEye OEToolkits 1.9.2	CN1/C(=C\c2ccc(cc2)OC)/C(=O)Nc3ccccc3C1=O

Formula

C18 H16 N2 O3

Name

4-Methoxydehydrocyclopeptin

PDB chain

7olp Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	7olp Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
Resolution	1.55 Å
Binding residue (original residue number in PDB)	I72 L73 M118 P132 H134 F139
Binding residue (residue number reindexed from 1)	I64 L65 M110 P124 H126 F131
Annotation score	5

Enzymatic activity

Enzyme Commision number

1.14.11.81: (-)-cyclopenine synthase.

External links

PDB	RCSB:7olp, PDBe:7olp, PDBj:7olp
PDBsum	7olp
PubMed	35980821
UniProt	Q5AR53\|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)

[Back to BioLiP]