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Structure of PDB 6fbv Chain F Binding Site BS01

Receptor Information >6fbv Chain F (length=293) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] ADSVRAYLKQIGKVALLNAEEEVELAKRIEAGLYATQLMTELSERGEKLP AAQRRDMMWICRDGDRAKNHLLEANLRLVVSLAKRYTGRGMAFLDLIQEG NLGLIRAVEKFDYTKGYKFSTYATWWIRQAITRAMADQARTIRIPVHMVE VINKLGRIQRELLQDLGREPTPEELAKEMDITPEKVLEIQQYAREPISLD QQLGDFIEDSVAVDAVSFTLLQDQLQSVLDTLSEREAGVVRLRFGLTDGQ PRTLDEIGQVYGVTRERIRQIESKTMSKLRHPSRSQVLRDYLD

Ligand information Ligand ID FI8 InChI InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1 InChIKey ZVGNESXIJDCBKN-UUEYKCAUSA-N SMILES Software SMILES CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC)OC/C/3=C\C=C\C[C@@H](/C(=C/[C@@H]([C@H](/C(=C/C(=C/C[C@H](OC3=O)[C@@H](C)O)/C)/C)O[C@H]4[C@H]([C@H]([C@@H](C(O4)(C)C)OC(=O)C(C)C)O)O)CC)/C)O)C CC[C@H]1\C=C(/C)[C@@H](O)C\C=C\C=C(/CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)C(=O)O[C@@H](C/C=C(C)/C=C(C)/[C@@H]1O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)[C@@H](C)O OpenEye OEToolkits 2.0.6 CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)OC2C(OC(C(C2O)OC)OCC3=CC=CCC(C(=CC(C(C(=CC(=CCC(OC3=O)C(C)O)C)C)OC4C(C(C(C(O4)(C)C)OC(=O)C(C)C)O)O)CC)C)O)C CACTVS 3.385 CC[CH]1C=C(C)[CH](O)CC=CC=C(CO[CH]2O[CH](C)[CH](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[CH](O)[CH]2OC)C(=O)O[CH](CC=C(C)C=C(C)[CH]1O[CH]4OC(C)(C)[CH](OC(=O)C(C)C)[CH](O)[CH]4O)[CH](C)O Formula C52 H74 Cl2 O18 Name Fidaxomicin ChEMBL CHEMBL1255800 DrugBank DB08874 ZINC PDB chain 6fbv Chain D Residue 1904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6fbv Structural Basis of Transcription Inhibition by Fidaxomicin (Lipiarmycin A3). Resolution 3.52 Å Binding residue (original residue number in PDB) L423 D424 Binding residue (residue number reindexed from 1) L199 D200 Annotation score 1 Binding affinity PDBbind-CN: -logKd/Ki=6.52,Kd=0.3uM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0003677 DNA binding GO:0003700 DNA-binding transcription factor activity GO:0005515 protein binding GO:0016987 sigma factor activity

	Biological Process
GO:0006352	DNA-templated transcription initiation
GO:0006355	regulation of DNA-templated transcription
GO:0009415	response to water
GO:0010468	regulation of gene expression
GO:2000142	regulation of DNA-templated transcription initiation

	Cellular Component
GO:0005737	cytoplasm
GO:0005886	plasma membrane
GO:0009274	peptidoglycan-based cell wall

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