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Structure of PDB 6xl5 Chain C Binding Site BS03

Receptor Information >6xl5 Chain C (length=1340) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] YSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAA FRSVFPIQSYSGNSELQYVSYRLGEPVFDVQECQIRGVTYSAPLRVKLRL VIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRS PGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRR KLPATIILRALNYTTEQILDLFFEKVIFEIRDNKLQMELVPERLRGETAS FDIEANGKVYVEKGRRITARHIRQLEKDDVKLIEVPVEYIAGKVVAKDYI DESTGELICAANMELSLDLLAKLSQSGHKRIETLFTNDLDHGPYISETLR VDPTNDRLSALVEIYRMMRPGEPPTREAAESLFENLFFSEDRYDLSAVGR MKFNRSLLREEIEGSGILSKDDIIDVMKKLIDIRNGKGEVDDIDHLGNRR IRSVGEMAENQFRVGLVRVERAVKERLSLGDLDTLMPQDMINAKPISAAV KEFFGSSQLSQFMDQNNPLSEITHKRRISALGPGGLTRERAGFEVRDVHP THYGRVCPIETPEGPNIGLINSLSVYAQTNEYGFLETPYRKVTDGVVTDE IHYLSAIEEGNYVIAQANSNLDEEGHFVEDLVTCRSKGESSLFSRDQVDY MDVSTQQVVSVGASLIPFLEHDDANRALMGANMQRQAVPTLRADKPLVGT GMERAVAVDSGVTAVAKRGGVVQYVDASRIVIKVNEDEMYPGEAGIDIYN LTKYTRSNQNTCINQMPCVSLGEPVERGDVLADGPSTDLGELALGQNMRV AFMPWNGYNFEDSILVSERVVQEDRFTTIHIQELACVSRDTKLGPEEITA DIPNVGEAALSKLDESGIVYIGAEVTGGDILVGKVTPKGETQLTPEEKLL RAIFGEKASDVKDSSLRVPNGVSGTVIDVQVFTRDGVEKDKRALEIEEMQ LKQAKKDLSEELQILEAGLFSRIRAVLVAGGVEAEKLDKLPRDRWLELGL TDEEKQNQLEQLAEQYDELKHEFEKKLEAKRRKITQGDDLAPGVLKIVKV YLAVKRRIQPGDKMAGRHGNKGVISKINPIEDMPYDENGTPVDIVLNPLG VPSRMNIGQILETHLGMAAKGIGDKINAMLKQQQEVAKLREFIQRAYDLG ADVRQKVDLSTFSDEEVMRLAENLRKGMPIATPVFDGAKEAEIKELLKLG DLPTSGQIRLYDGRTGEQFERPVTVGYMYMLKLNHLVDDKMHARSTGSYS LVTQQPLGGKAQFGGQRFGEMEVWALEAYGAAYTLQEMLTVKSDDVNGRT KMYKNIVDGNHQMEPGMPESFNVLLKEIRSLGINIELEDE

Ligand information Ligand ID 1N7 InChI InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 InChIKey GUQQBLRVXOUDTN-XOHPMCGNSA-O SMILES Software SMILES CACTVS 3.370 C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)C[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ACDLabs 12.01 O=S(=O)(O)CC(O)C[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C OpenEye OEToolkits 1.7.6 C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C OpenEye OEToolkits 1.7.6 CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C CACTVS 3.370 C[CH](CCC(=O)NCCC[N+](C)(C)CC(O)C[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C Formula C32 H59 N2 O8 S Name CHAPSO; 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)propan-1-aminium ChEMBL DrugBank ZINC PDB chain 6xl5 Chain C Residue 1401 [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 6xl5 Structural visualization of transcription activated by a multidrug-sensing MerR family regulator. Resolution 2.5 Å Binding residue (original residue number in PDB) Q46 S398 A399 V400 R452 E458 E461 Y584 Binding residue (residue number reindexed from 1) Q44 S396 A397 V398 R450 E456 E459 Y582 Annotation score 1

Enzymatic activity Enzyme Commision number 2.7.7.6: DNA-directed RNA polymerase.

Gene Ontology Molecular Function GO:0003677 DNA binding GO:0003899 DNA-directed 5'-3' RNA polymerase activity GO:0005515 protein binding GO:0016779 nucleotidyltransferase activity GO:0032549 ribonucleoside binding GO:0034062 5'-3' RNA polymerase activity

	Biological Process
GO:0006351	DNA-templated transcription
GO:0006352	DNA-templated transcription initiation
GO:0006879	intracellular iron ion homeostasis
GO:0009408	response to heat
GO:0031564	transcription antitermination
GO:0032784	regulation of DNA-templated transcription elongation
GO:0036460	cellular response to cell envelope stress
GO:0042128	nitrate assimilation
GO:0044780	bacterial-type flagellum assembly
GO:0046677	response to antibiotic
GO:0048870	cell motility
GO:0071973	bacterial-type flagellum-dependent cell motility
GO:0090605	submerged biofilm formation
GO:2000142	regulation of DNA-templated transcription initiation

	Cellular Component
GO:0000345	cytosolic DNA-directed RNA polymerase complex
GO:0000428	DNA-directed RNA polymerase complex
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0008023	transcription elongation factor complex
GO:0016020	membrane

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