Structure of PDB 1kyi Chain I Binding Site BS01

Receptor Information
>1kyi Chain I (length=173) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGT
ADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADE
KESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVE
KSLRIAGDICVFTNTNFTIEELP
Ligand information
Ligand IDLVS
InChIInChI=1S/C28H43IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h8-9,13-14,16-18,20,22-23,35H,10-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)/t20-,22+,23+/m1/s1
InChIKeyRSYTXXARKSZDKY-PUHATCMVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C=CS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0CC(C)CC(C=CS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-]
ACDLabs 10.04O=[N+]([O-])c1cc(cc(I)c1O)CC(=O)NC(C(=O)NC(C(=O)NC(\C=C/S(=O)(=O)C)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)C=C[S](C)(=O)=O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O)\C=C/[S](C)(=O)=O
FormulaC28 H43 I N4 O8 S
Name4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE
ChEMBL
DrugBank
ZINC
PDB chain1kyi Chain I Residue 175 [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)		T1 V20 S21 K33 A47 G48 T50 S125
Binding residue
(residue number reindexed from 1)		T1 V20 S21 K33 A47 G48 T50 S125
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 K33 G45 S125
Catalytic site (residue number reindexed from 1) T1 K33 G45 S125
Enzyme Commision number 3.4.25.2: HslU--HslV peptidase.
Gene Ontology
Molecular Function
GO:0004298 threonine-type endopeptidase activity
GO:0005515 protein binding
GO:0008233 peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0030163 protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005839 proteasome core complex
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
UniProtP43772|HSLV_HAEIN ATP-dependent protease subunit HslV (Gene Name=hslV)

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