Structure of PDB 5vlm Chain B Binding Site BS01

Receptor Information
>5vlm Chain B (length=189) Species: 1334193 ([Enterobacter] lignolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNREERRETIMQAAMRVALDQGFTGMTVRNIATAAGVAAGQVHHHFTSSG
ELKSQAFIRVIREMMDLQRLSRTAGWREQLFSALGSEDGRLEPYIRLWRQ
AQLLADSDPEIKSAYLLTMNLWHDEAVRIIRAGHAAGEFTLRDSAENIAW
RLISLVCGLDGIYVLGMPEVDDAAFTRHLQHVIQLELFS
Ligand information
Ligand IDCVI
InChIInChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
InChIKeyLGLFFNDHMLKUMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
ACDLabs 10.04C(=C1/C=C\C(=[N+](/C)C)C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
FormulaC25 H30 N3
NameCRYSTAL VIOLET
ChEMBLCHEMBL459265
DrugBankDB00406
ZINCZINC000013763987
PDB chain5vlm Chain B Residue 301 [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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PDB5vlm Jungle Express is a versatile repressor system for tight transcriptional control.
Resolution3.403 Å
Binding residue
(original residue number in PDB)		M67 Q71 A86 L87 G88 I98 W101 Q105 W125 V159 D163 Y166 D175 F178
Binding residue
(residue number reindexed from 1)		M64 Q68 A83 L84 G85 I95 W98 Q102 W122 V156 D160 Y163 D172 F175
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0009889 regulation of biosynthetic process
GO:0080090 regulation of primary metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5vlm, PDBe:5vlm, PDBj:5vlm
PDBsum5vlm
PubMed30190458
UniProtE3G817

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