Structure of PDB 1kyi Chain D Binding Site BS01

Receptor Information
>1kyi Chain D (length=321) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPK
NILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVDSIIRDLTDSAM
KLVRQQEIAKNAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGADV
SREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLIPEL
QGRLPIRVELTALSAADFERILTEPHASLTEQYKALMATEGVNIAFTTDA
VKKIAEAAFRVNEKTENIGARRLHTVMERLMDKISFSASDMNGQTVNIDA
AYVADALGEVVENEDLSRFIL
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 chain1kyi Chain D Residue 453 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kyi Crystal Structure of HslUV Complexed with a Vinyl Sulfone Inhibitor: Corroboration of a Proposed Mechanism of Allosteric Activation of HslV by HslU
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I17 I18 G60 V61 G62 K63 T64 E65 D257 I344 A393
Binding residue
(residue number reindexed from 1)		I16 I17 G59 V60 G61 K62 T63 E64 D138 I221 A270
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008233 peptidase activity
GO:0016887 ATP hydrolysis activity
GO:0036402 proteasome-activating activity
Biological Process
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:0009376 HslUV protease complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kyi, PDBe:1kyi, PDBj:1kyi
PDBsum1kyi
PubMed12054822
UniProtP43773|HSLU_HAEIN ATP-dependent protease ATPase subunit HslU (Gene Name=hslU)

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