Structure of PDB 3anp Chain B Binding Site BS01

Receptor Information
>3anp Chain B (length=194) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRERIFRAAMELFRNRGFQETTATEIAKAAHVSRGTFFNYYPYKEAVLLD
YGSQLLAGLREEVRRLLAQGREPVEVLRHLFRVLAEGTAREKDLLLPMFY
ELLNPDPVRARAAFEALPLGDLIAEILKPLREQGVLRQDFSLERMGRTLA
DLYFLSALRWAAYTPGRDLAEELEKNLRLLLEGMLVREAPAPGG
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 chain3anp Chain A Residue 1001 [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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PDB3anp TetR-family transcriptional repressor Thermus thermophilus FadR controls fatty acid degradation.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L111 R120 F123 S150 D160 Y162 F163
Binding residue
(residue number reindexed from 1)		L102 R111 F114 S141 D151 Y153 F154
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3anp, PDBe:3anp, PDBj:3anp
PDBsum3anp
PubMed21349973
UniProtQ5SM42

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