Structure of PDB 7olk Chain A Binding Site BS01

Receptor Information
>7olk 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
PIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAF
HVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINF
LVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDS
TIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQR
LLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL
Ligand information
Ligand IDCO0
InChIInChI=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-
InChIKeyFYVKHLSOIIPVEH-PTNGSMBKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccccc3
OpenEye OEToolkits 2.0.7CN1C(=Cc2ccccc2)C(=O)Nc3ccccc3C1=O
OpenEye OEToolkits 2.0.7CN1/C(=C\c2ccccc2)/C(=O)Nc3ccccc3C1=O
CACTVS 3.385CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccccc3
FormulaC17 H14 N2 O2
Name(3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione
ChEMBL
DrugBank
ZINCZINC000031333535
PDB chain7olk Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7olk Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
Resolution1.7 Å
Binding residue
(original residue number in PDB)
V72 L73 M118 Q131 H134 D136 F139
Binding residue
(residue number reindexed from 1)
V64 L65 M110 Q123 H126 D128 F131
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.11.81: (-)-cyclopenine synthase.
External links
PDB RCSB:7olk, PDBe:7olk, PDBj:7olk
PDBsum7olk
PubMed35980821
UniProtQ5AR53|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)

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