Structure of PDB 5oa8 Chain A Binding Site BS02

Receptor Information

>5oa8 Chain A (length=288) Species: 227321 (Aspergillus nidulans FGSC A4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKI
EPIPAAKTKDHPNHILSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDA
FHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSIN
FLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITD
STIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQ
RLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL

Ligand information

Ligand ID

58L

InChI

InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1

InChIKey

IOYQGXYNQRRATP-AWEZNQCLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C[C@H]2C(=O)Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CC2C(=O)Nc3ccccc3C(=O)N2
CACTVS 3.385	O=C1Nc2ccccc2C(=O)N[CH]1Cc3ccccc3
ACDLabs 12.01	C2(NC(Cc1ccccc1)C(=O)Nc3c2cccc3)=O
CACTVS 3.385	O=C1Nc2ccccc2C(=O)N[C@H]1Cc3ccccc3

Formula

C16 H14 N2 O2

Name

demethylated cyclopeptin

PDB chain

5oa8 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5oa8 Catalytic mechanism and molecular engineering of quinolone biosynthesis in dioxygenase AsqJ.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	I72 L79 M118 Q131 H134 D136 F139
Binding residue (residue number reindexed from 1)	I65 L72 M111 Q124 H127 D129 F132
Annotation score	2

Enzymatic activity

Enzyme Commision number

1.14.11.81: (-)-cyclopenine synthase.

External links

PDB	RCSB:5oa8, PDBe:5oa8, PDBj:5oa8
PDBsum	5oa8
PubMed	29563492
UniProt	Q5AR53\|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)

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