Structure of PDB 6cyj Chain A Binding Site BS03

Receptor Information
>6cyj Chain A (length=329) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMPHEEVRDFFYDRNNYIHDLDMAAERMFTESGMRTGGLDIQLAELMRDR
FGISVVIDDNLPDTAKRRYHPDTKVLRVAHWLMPGQRAFQIATQLALVGQ
SDLISSIVATDDQLSTEARGVARIGLANYFAGAFLLPYREFHRAAEQLRY
DIDLLGRRFGVGFETVCHRLSTLQRPRQRGIPFIFVRTDKAGNISKRQSA
TAFHFSRVGGSCPLWVVHDAFAQPERIVRQVAQMPDGRSYFWVAKTTAAD
GLGYLGPHKNFAVGLGCDLAHAHKLVYSTGVVLDDPSTEVPIGAGCKICN
RTSCAQRAFPYLGGRVAVDENAGSSLPYS
Ligand information
Ligand IDSCA
InChIInChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
InChIKeyVNOYUJKHFWYWIR-ITIYDSSPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(=O)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
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)NCCSC(=O)CCC(=O)O)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)NCCSC(=O)CCC(O)=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)NCCSC(=O)CCC(O)=O
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)NCCSC(=O)CCC(=O)O)O
FormulaC25 H40 N7 O19 P3 S
NameSUCCINYL-COENZYME A
ChEMBL
DrugBankDB03699
ZINCZINC000008551116
PDB chain6cyj Chain B Residue 502 [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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PDB6cyj Structural and functional insight into the Mycobacterium tuberculosis protein PrpR reveals a novel type of transcription factor.
Resolution2.699 Å
Binding residue
(original residue number in PDB)		P478 Y479
Binding residue
(residue number reindexed from 1)		P327 Y328
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Biological Process
External links
PDB RCSB:6cyj, PDBe:6cyj, PDBj:6cyj
PDBsum6cyj
PubMed31504787
UniProtO06581|PRPR_MYCTU HTH-type transcriptional regulator PrpR (Gene Name=prpR)

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