Structure of PDB 6u18 Chain B Binding Site BS01

Receptor Information
>6u18 Chain B (length=182) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSDDEVLEAATVVLKRCGPIEFTLSGVAKEVGLSRAALIQRFTNRDTLLV
RMMERGVEQVRHYLNAIPIGAGPQGLWEFLQVLVRSMNTRNDFSVNYLIS
WYELQVPELRTLAIQTNRAVVEGIRNRLPPGAPAAAELLLHSVITGATMQ
WAVDPDGELADHVLAQIAAILCLMFPEQDDFQ
Ligand information
Ligand IDCTY
InChIInChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKeyAGOYDEPGAOXOCK-KCBOHYOISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
CACTVS 3.341CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH](O)[C]1(C)O)OC
OpenEye OEToolkits 1.5.0CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
ACDLabs 10.04O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C
FormulaC38 H69 N O13
NameCLARITHROMYCIN
ChEMBLCHEMBL1741
DrugBankDB01211
ZINCZINC000085534098
PDB chain6u18 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6u18 Development of Genetically Encoded Biosensors for Reporting the Methyltransferase-Dependent Biosynthesis of Semisynthetic Macrolide Antibiotics.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q65 V66 Y69 L89 S92 N102 Y103 V126
Binding residue
(residue number reindexed from 1)		Q59 V60 Y63 L83 S86 N96 Y97 V120
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:0016740 transferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:6u18, PDBe:6u18, PDBj:6u18
PDBsum6u18
PubMed34546703
UniProtQ9EVJ6

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