Structure of PDB 3ang Chain C Binding Site BS01

Receptor Information
>3ang Chain C (length=201) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VREYQKKRRRERIFRAAMELFRNRGFQETTATEIAKAAHVSRGTFFNYYP
YKEAVLLDYGSQLLAGLREEVRRLLAQGREPVEVLRHLFRVLAEGTAREK
DLLLPMFYELLNPDPVRARAAFEALPLGDLIAEILKPLREQGVLRQDFSL
ERMGRTLADLYFLSALRWAAYTPGRDLAEELEKNLRLLLEGMLVREAPAP
G
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 chain3ang Chain C Residue 1003 [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]
PDB3ang TetR-family transcriptional repressor Thermus thermophilus FadR controls fatty acid degradation.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R168 Y172 R176
Binding residue
(residue number reindexed from 1)		R167 Y171 R175
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:3ang, PDBe:3ang, PDBj:3ang
PDBsum3ang
PubMed21349973
UniProtQ5SM42

[Back to BioLiP]