Structure of PDB 5vlm Chain C Binding Site BS01

Receptor Information
>5vlm Chain C (length=187) Species: 1334193 ([Enterobacter] lignolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REERRETIMQAAMRVALDQGFTGMTVRNIATAAGVAAGQVHHHFTSSGEL
KSQAFIRVIREMMDLQRLSRTAGWREQLFSALGSEDGRLEPYIRLWRQAQ
LLADSDPEIKSAYLLTMNLWHDEAVRIIRAGHAAGEFTLRDSAENIAWRL
ISLVCGLDGIYVLGMPEVDDAAFTRHLQHVIQLELFS
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 C 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 I98 W101 W125 D163 Y166 F178
Binding residue
(residue number reindexed from 1)		M62 Q66 A81 L82 I93 W96 W120 D158 Y161 F173
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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