Structure of PDB 1vi0 Chain A Binding Site BS01

Receptor Information
>1vi0 Chain A (length=189) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKYMQIIDAAVEVIAENGYHQSQVSKIAKQAGVADGTIYLYFKNKEDILI
SLFKEKMGQFIERMEEDIKEKATAKEKLALVISKHFSLLAGDHNLAIVTQ
LELRQSNLELRQKINEILKGYLNILDGILTEGIQSGEIKEGLDVRLARQM
IFGTIDETVTTWVMNDQKYDLVALSNSVLELLVSGIHNK
Ligand information
Ligand IDDCC
InChIInChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1
InChIKeyYMCXGHLSVALICC-GMHMEAMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC33 H58 N7 O17 P3 S
NameDODECYL-COA
ChEMBL
DrugBankDB03264
ZINCZINC000096014531
PDB chain1vi0 Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1vi0 Structural analysis of a set of proteins resulting from a bacterial genomics project
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F58 K61 M62 R109 R116 N120 L123 K124 R150 L151 Q154 F157
Binding residue
(residue number reindexed from 1)		F53 K56 M57 R104 R111 N115 L118 K119 R145 L146 Q149 F152
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006631 fatty acid metabolic process
GO:0016042 lipid catabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1vi0, PDBe:1vi0, PDBj:1vi0
PDBsum1vi0
PubMed16021622
UniProtP94548|FADR_BACSU Fatty acid metabolism regulator protein (Gene Name=fadR)

[Back to BioLiP]