Structure of PDB 1e94 Chain E Binding Site BS01

Receptor Information
>1e94 Chain E (length=408) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTP
KNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSII
RDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWGQTEQQQ
EPSAARQAFRKKLREGQLDDKEIEKQKARKLKIKDAMKLLIEEEAAKLVN
PEELKQDAIDAVEQHGIVFIDEIDKICKRGESSGPDVSREGVQRDLLPLV
EGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQAL
TTSDFERILTEPNASITVQYKALMATEGVNIEFTDSGIKRIAEAAWQVNE
STENIGARRLHTVLERLMEEISYDASDLSGQNITIDADYVSKHLDALVAD
EDLSRFIL
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1e94 Chain E Residue 500 [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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PDB1e94 Mutational Studies on Hslu and its Docking Mode with Hslv
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I17 I18 T59 G60 V61 G62 K63 T64 E65 D256 L335 I343 A392 R393
Binding residue
(residue number reindexed from 1)		I17 I18 T59 G60 V61 G62 K63 T64 E65 D221 L300 I308 A357 R358
Annotation score3
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:1e94, PDBe:1e94, PDBj:1e94
PDBsum1e94
PubMed11114186
UniProtP0A6H5|HSLU_ECOLI ATP-dependent protease ATPase subunit HslU (Gene Name=hslU)

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