Structure of PDB 5cxi Chain A Binding Site BS01

Receptor Information
>5cxi Chain A (length=180) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRERRKRILDATMAIASKGGYEAVQMRAVADRADVAVGTLYRYFPSKVHL
LVSALGREFSRIDAKTDRSAAGATPFQRLNFMVGKLNRAMQRNPLLTEAM
TRAYVFADASAASEVDQVEKLIDSMFARAMANGEPTEDQYHIARVISDVW
LSNLLAWLTRRASATDVSKRLDLAVRLLIG
Ligand information
Ligand ID5TW
InChIInChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30?,33?,34?,35?,39?,42-,43+/m0/s1
InChIKeyCJJBDUCNUMWUJX-OFYMOSBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O
CACTVS 3.385C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67
CACTVS 3.385C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.4C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@H](O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O
FormulaC43 H66 N7 O18 P3 S
Name3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
ChEMBL
DrugBank
ZINC
PDB chain5cxi Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cxi The Structure of the Transcriptional Repressor KstR in Complex with CoA Thioester Cholesterol Metabolites Sheds Light on the Regulation of Cholesterol Catabolism in Mycobacterium tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L68 E71 F72 A103 M104 L110 Y118 S161 W164
Binding residue
(residue number reindexed from 1)		L55 E58 F59 A89 M90 L96 Y104 S147 W150
Annotation score4
Binding affinityMOAD: Kd=280nM
PDBbind-CN: -logKd/Ki=6.55,Kd=280nM
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:5cxi, PDBe:5cxi, PDBj:5cxi
PDBsum5cxi
PubMed26858250
UniProtP96856|KSTR_MYCTU HTH-type transcriptional repressor KstR (Gene Name=kstR)

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