Structure of PDB 6k0e Chain B Binding Site BS03

Receptor Information

>6k0e Chain B (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
PIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAF
HVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINF
LVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDS
TIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQR
LLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL

Ligand information

Ligand ID

CO0

InChI

InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-

InChIKey

FYVKHLSOIIPVEH-PTNGSMBKSA-N

SMILES

Software	SMILES
CACTVS 3.385	CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccccc3
OpenEye OEToolkits 2.0.7	CN1C(=Cc2ccccc2)C(=O)Nc3ccccc3C1=O
OpenEye OEToolkits 2.0.7	CN1/C(=C\c2ccccc2)/C(=O)Nc3ccccc3C1=O
CACTVS 3.385	CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccccc3

Formula

C17 H14 N2 O2

Name

(3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione

PDB chain

6k0e Chain B 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	6k0e The quinary complex of AsqJ-Fe-2OG-dehydrocyclopeptin-dioxygen
Resolution	1.707 Å
Binding residue (original residue number in PDB)	V72 L79 M118 Q131 H134 F139
Binding residue (residue number reindexed from 1)	V64 L71 M110 Q123 H126 F131
Annotation score	5

Enzymatic activity

Enzyme Commision number

1.14.11.81: (-)-cyclopenine synthase.

External links

PDB	RCSB:6k0e, PDBe:6k0e, PDBj:6k0e
PDBsum	6k0e
PubMed
UniProt	Q5AR53\|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)

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