Structure of PDB 6x50 Chain A Binding Site BS03

Receptor Information
>6x50 Chain A (length=1143) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRYTLPVKAGEQRLLGELTGAACATLVAEIAERHAGPVVLIAPDMQNALR
LHDEISQFTDQMVMNLADWETLPYDSFSPHQDIISSRLSTLYQLPTMQRG
VLIVPVNTLMQRVCPHSFLHGHALVMKKGQRLSRDALRTQLDSAGYRHVD
QVMEHGEYATRGALLDLFPMGSELPYRLDFFDDEIDSLRVFDVDSQRTLE
EVEAINLLPAHEFPTDKAAIELFRSQWRDTFEVKRDPEHIYQQVSKGTLP
AGIEYWQPLFFSEPLPPLFSYFPANTLLVNTGDLETSAERFQADTLARFE
NRGVDPMRPLLPPQSLWLRVDELFSELKNWPRVQLKTEHLPTKAANANLG
FQKLPDLAVQAQQKAPLDALRKFLETFDGPVVFSVESEGRREALGELLAR
IKIAPQRIMRLDEASDRGRYLMIGAAEHGFVDTVRNLALICESDLLGERV
ARRRQDSRRTINPDTLIRNLAELHIGQPVVHLEHGVGRYAGMTTLEAGGI
TGEYLMLTYANDAKLYVPVSSLHLISRYAGGAEENAPLHKLGGDAWSRAR
QKAAEKVRDVAAELLDIYAQRAAKEGFAFKHDREQYQLFCDSFPFETTPD
QAQAINAVLSDMCQPLAMDRLVCGDVGFGKTEVAMRAAFLAVDNHKQVAV
LVPTTLLAQQHYDNFRDRFANWPVRIEMISRFRSAKEQTQILAEVAEGKI
DILIGTHKLLQSDVKFKDLGLLIVDEEHRFGVRHKERIKAMRANVDILTL
TATPIPRTLNMAMSGMRDLSIIATPPARRLAVKTFVREYDSMVVREAILR
EILRGGQVYYLYNDVENIQKAAERLAELVPEARIAIGHGQMRERELERVM
NDFHHQRFNVLVCTTIIETGIDIPTANTIIIERADHFGLAQLHQLRGRVG
RSHHQAYAWLLTPHPKAMTTDAQKRLEAIASLEDLGAGFALATHDLEIRG
AGELLGEEQSGSMETIGFSLYMELLENAVDALKAGREPSLEDLTSQQTEV
ELRMPSLLPDDFIPDVNTRLSFYKRIASAKTENELEEIKVELIDRFGLLP
DPARTLLDIARLRQQAQKLGIRKLEGNEKGGVIEFAEKNHVNPAWLIGLL
QKQPQHYRLDGPTRLKFIQDLSERKTRIEWVRQFMRELEENAI
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6x50 Chain A Residue 2000 [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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PDB6x50 Structural basis for transcription complex disruption by the Mfd translocase.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		F599 E600 G631 G633 K634 T635 E730 R783 R905
Binding residue
(residue number reindexed from 1)		F595 E596 G627 G629 K630 T631 E726 R779 R901
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0004386 helicase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015616 DNA translocase activity
GO:0016787 hydrolase activity
GO:0043175 RNA polymerase core enzyme binding
Biological Process
GO:0000716 transcription-coupled nucleotide-excision repair, DNA damage recognition
GO:0006281 DNA repair
GO:0006283 transcription-coupled nucleotide-excision repair
GO:0006294 nucleotide-excision repair, preincision complex assembly
GO:0006355 regulation of DNA-templated transcription
GO:0006974 DNA damage response
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:1990391 DNA repair complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6x50, PDBe:6x50, PDBj:6x50
PDBsum6x50
PubMed33480355
UniProtP30958|MFD_ECOLI Transcription-repair-coupling factor (Gene Name=mfd)

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