Structure of PDB 5cyv Chain A Binding Site BS02

Receptor Information
>5cyv Chain A (length=138) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQALSDDIGFLLSRVGGMVLGAVNKALVPTGLRVRSYSVLVLACEQAEGV
NQRGVAATMGLDPSQIVGLVDELEERGLVVRTLRNKLIAATEEGRRLRDD
AKARVDAAHGRYFEGIPDTVVNQMRDTLQSIAFPTFVE
Ligand information
Ligand IDWCA
InChIInChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
InChIKeyDMZOKBALNZWDKI-MATMFAIHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(cc4)O)O
CACTVS 3.385CC(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)/C=C/c4ccc(O)cc4
ACDLabs 12.01c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(C(C(NCCC(NCCSC(\C=C\c3ccc(cc3)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O
OpenEye OEToolkits 1.9.2CC(C)(COP(=O)(O)OP(=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)/C=C/c4ccc(cc4)O)O
CACTVS 3.385CC(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)C=Cc4ccc(O)cc4
FormulaC30 H42 N7 O18 P3 S
Namep-coumaroyl-CoA
ChEMBLCHEMBL250086
DrugBank
ZINCZINC000096014971
PDB chain5cyv Chain B Residue 202 [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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PDB5cyv The activity of CouR, a MarR family transcriptional regulator, is modulated through a novel molecular mechanism.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		F13 S16 R17 G20 G24 N27 K28 V31 R36
Binding residue
(residue number reindexed from 1)		F10 S13 R14 G17 G21 N24 K25 V28 R33
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.96,Kd=11uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003700 DNA-binding transcription factor activity
GO:0046872 metal ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006950 response to stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5cyv, PDBe:5cyv, PDBj:5cyv
PDBsum5cyv
PubMed26400178
UniProtQ0S6D0

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