Structure of PDB 5aqc Chain B Binding Site BS01

Receptor Information
>5aqc Chain B (length=181) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQRERRKRILDATMAIASKGGYEAVQMRAVADRADVAVGTLYRYFPSKVH
LLVSALGREFSRIDAKTSAVAGATPFQRLNFMVGKLNRAMQRNPLLTEAM
TRAYVFADASAASEVDQVEKLIDSMFARAMANGEPTEDQYHIARVISDVW
LSNLLAWLTRRASATDVSKRLDLAVRLLIGD
Ligand information
Ligand ID5JB
InChIInChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
InChIKeyQHTNQHCVKNUPEI-ZAXAEIALSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CCCC(C)C(=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)C4CCC5C4(CCC6C5CCC7=CC(=O)CCC67C)C
CACTVS 3.385C[C@H](CCC[C@H](C)C(=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)[C@H]4CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C
OpenEye OEToolkits 1.7.6C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
CACTVS 3.385C[CH](CCC[CH](C)C(=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)[CH]4CC[CH]5[CH]6CCC7=CC(=O)CC[C]7(C)[CH]6CC[C]45C
FormulaC48 H76 N7 O18 P3 S
Name(25S)-3-oxocholest-4-en-26-oyl-CoA
ChEMBL
DrugBank
ZINC
PDB chain5aqc Chain B Residue 230 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aqc Kstr, Transcriptional Repressor of Cholesterol Degradation in Mycobacterium Tuberculosis, Bound to the Cholesterol Coenzyme a Derivative, (25S)-3- Oxocholest-4-En-26-Oyl-Coa.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		M125 Y139 I157 S182 W185
Binding residue
(residue number reindexed from 1)		M90 Y104 I122 S147 W150
Annotation score1
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
GO:0042803 protein homodimerization activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5aqc, PDBe:5aqc, PDBj:5aqc
PDBsum5aqc
PubMed
UniProtP96856|KSTR_MYCTU HTH-type transcriptional repressor KstR (Gene Name=kstR)

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