Structure of PDB 6pxl Chain C Binding Site BS01

Receptor Information
>6pxl Chain C (length=389) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTP
KNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEGKEVDSIIRDLT
DAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPEPSAARQAFRKKLREG
QLDDKEIEIDLAARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQH
GIVFIDEIDKICKSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILF
IASGAFQIAKPSDLIPELQGRLPIRVELQALTTSDFERILTEPNASITVQ
YKALMATEGVNIEFTDSGIKRIAEAAWQVNESTENIGARRLHTVLERLME
EISYDASDLSGQNITIDADYVSKHLDALVADEDLSRFIL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6pxl Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pxl Heat activates the AAA+ HslUV protease by melting an axial autoinhibitory plug.
Resolution3.741 Å
Binding residue
(original residue number in PDB)		H16 I17 I18 T59 G60 V61 G62 K63 T64 E65 I343 A392 R393
Binding residue
(residue number reindexed from 1)		H16 I17 I18 T59 G60 V61 G62 K63 T64 E65 I289 A338 R339
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004176 ATP-dependent peptidase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008233 peptidase activity
GO:0016887 ATP hydrolysis activity
GO:0019904 protein domain specific binding
GO:0036402 proteasome-activating activity
GO:0042802 identical protein binding
Biological Process
GO:0006508 proteolysis
GO:0009408 response to heat
GO:0030164 protein denaturation
GO:0034605 cellular response to heat
GO:0043335 protein unfolding
GO:0051603 proteolysis involved in protein catabolic process
GO:1901800 positive regulation of proteasomal protein catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009376 HslUV protease complex
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6pxl, PDBe:6pxl, PDBj:6pxl
PDBsum6pxl
PubMed33472065
UniProtP0A6H5|HSLU_ECOLI ATP-dependent protease ATPase subunit HslU (Gene Name=hslU)

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