Structure of PDB 7olk Chain A Binding Site BS01
Receptor Information
>7olk Chain A (length=287) Species:
227321
(Aspergillus nidulans FGSC A4) [
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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
ChEMBL
DrugBank
ZINC
ZINC000031333535
PDB chain
7olk Chain A Residue 402 [
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Receptor-Ligand Complex Structure
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PDB
7olk
Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
Resolution
1.7 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 score
5
Enzymatic activity
Enzyme Commision number
1.14.11.81
: (-)-cyclopenine synthase.
External links
PDB
RCSB:7olk
,
PDBe:7olk
,
PDBj:7olk
PDBsum
7olk
PubMed
35980821
UniProt
Q5AR53
|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)
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