Structure of PDB 5igj Chain A Binding Site BS02

Receptor Information
>5igj Chain A (length=300) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVVTTADTSQLYALAARHGLKLHGPLTVNELGLDYRIVIATVDDGRRWVL
RIPRRAEVSAKVEPEARVLAMLKNRLPFAVPDWRVANAELVAYPMLEDST
AMVIQPGSSTPDWVVPQDSEVFAESFATALAALHAVPISAAVDAGMLIRT
PTQARQKVADDVDRVRREFVVNDKRLHRWQRWLDDDSSWPDFSVVVHGDL
YVGHVLIDNTERVSGMIDWSEARVDDPAIDMAAHLMVFGEEGLAKLLLTY
EAAGGRVWPRLAHHIAERLAFGAVTYALFALDSGNEEYLAAAKAQLAAAE
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 chain5igj Chain A Residue 402 [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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PDB5igj Structural Basis for Kinase-Mediated Macrolide Antibiotic Resistance.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		P112 D200 Y202 M237 Y277 F280
Binding residue
(residue number reindexed from 1)		P111 D199 Y201 M236 Y276 F279
Annotation score1
Binding affinityMOAD: Kd=0.18uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:5igj, PDBe:5igj, PDBj:5igj
PDBsum5igj
PubMed28416110
UniProtQ47396

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