Structure of PDB 1h9g Chain A Binding Site BS01

Receptor Information
>1h9g Chain A (length=223) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQSPAGFAEEYIIESIWNNRFPPGTILPAERELSELIGVTRTTLREVLQR
LARDGWLTIQHGKPTKVNNFWETSGLNILETLARLDHESVPQLIDNLLSV
RTNISTIFIRTAFRQHPDKAQEVLATANEVADHADAFAELDYNIFRGLAF
ASGNPIYGLILNGMKGLYTRIGRHYFANPEARSLALGFYHKLSALCSEGA
HDQVYETVRRYGHESGEIWHRMQ
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain1h9g Chain A Residue 1228 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1h9g The Structural Basis of Acyl Coenzyme A-Dependent Regulation of the Transcription Factor Fadr
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D99 L102 S103 T106 Y179 R213 G216 S219 G220 H224
Binding residue
(residue number reindexed from 1)		D95 L98 S99 T102 Y175 R209 G212 S215 G216 H220
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006631 fatty acid metabolic process
GO:0019217 regulation of fatty acid metabolic process
GO:0045723 positive regulation of fatty acid biosynthetic process
GO:0045892 negative regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1h9g, PDBe:1h9g, PDBj:1h9g
PDBsum1h9g
PubMed11296236
UniProtP0A8V6|FADR_ECOLI Fatty acid metabolism regulator protein (Gene Name=fadR)

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