Structure of PDB 6k30 Chain B Binding Site BS02

Receptor Information
>6k30 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 IDCV3
InChIInChI=1S/C18H13F3N2O2/c1-23-15(10-11-6-8-12(9-7-11)18(19,20)21)16(24)22-14-5-3-2-4-13(14)17(23)25/h2-10H,1H3,(H,22,24)/b15-10-
InChIKeyNVEJUUHKRHQWHW-GDNBJRDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1/C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)Nc3ccccc3C1=O
OpenEye OEToolkits 2.0.7CN1C(=Cc2ccc(cc2)C(F)(F)F)C(=O)Nc3ccccc3C1=O
CACTVS 3.385CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccc(cc3)C(F)(F)F
CACTVS 3.385CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccc(cc3)C(F)(F)F
FormulaC18 H13 F3 N2 O2
Name(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione
ChEMBL
DrugBank
ZINC
PDB chain6k30 Chain B 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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PDB6k30 Binding pose 2 of 2-CF3 bound AsqJ complex
Resolution2.684 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 score3
Enzymatic activity
Enzyme Commision number 1.14.11.81: (-)-cyclopenine synthase.
External links
PDB RCSB:6k30, PDBe:6k30, PDBj:6k30
PDBsum6k30
PubMed
UniProtQ5AR53|ASQJ_EMENI Iron/alpha-ketoglutarate-dependent dioxygenase asqJ (Gene Name=asqJ)

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