Structure of PDB 4nsy Chain B Binding Site BS02

Receptor Information
>4nsy Chain B (length=265) Species: 69 (Lysobacter enzymogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVSGSCNIDVVCPEGNGHRDVIRSVAAYSKQGTMWCTGSLVNNSANDKKM
YFLTANHCGMTTAAIASSMVVYWNYQNSTCRAPGSSSSGANGDGSLAQSQ
TGAVVRATNAASDFTLLELNTAANPAYNLFWAGWDRRDQNFAGATAIHHP
NVAEKRISHSTVATEISGYNGATGTSHLHVFWQASGGVTEPGSSGSPIYS
PEKRVLGQLHGGPSSCSATGADRSDYYGRVFTSWTGGGTSATRLSDWLDA
AGTGAQFIDGLDSTG
Ligand information
Ligand ID2OY
InChIInChI=1S/C14H23ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13-14,17-18H,2-4,9-10,16H2,1H3/t13-,14+/m0/s1
InChIKeyHBYAITRXPLQDLO-UONOGXRCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC(CCCCN)C(O)CCl)c1ccc(cc1)C
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)[C@H](O)CCl
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(CCl)O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)[C@@H](CCl)O
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N[CH](CCCCN)[CH](O)CCl
FormulaC14 H23 Cl N2 O3 S
NameN-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form);
Tosyllysine Chloromethyl Ketone (Bound Form)
ChEMBL
DrugBank
ZINCZINC000098208227
PDB chain4nsy Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nsy Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		H57 T189 E190 P191 S194 H210 G212 S214 D225
Binding residue
(residue number reindexed from 1)		H57 T189 E190 P191 S194 H210 G212 S214 D225
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.50: lysyl endopeptidase.
Gene Ontology
Molecular Function
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nsy, PDBe:4nsy, PDBj:4nsy
PDBsum4nsy
PubMed25004961
UniProtQ7M135|LYSC_LYSEN Lysyl endopeptidase

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