Structure of PDB 4tkx Chain L Binding Site BS01

Receptor Information
>4tkx Chain L (length=452) Species: 837 (Porphyromonas gingivalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVYTDHGDLYNTPVRMLVVAGAKFKEALKPWLTWKAQKGFYLDVHYTDEA
EVGTTNASIKAFIHKKYNDGLAASAAPVFLALVGDTDVISGEKGKKTKKV
TDLYYSAVDGDYFPEMYTFRMSASSPEELTNIIDKVLMYEKATMPDKSYL
EKVLLIAGADYSWNSQVGQPTIKYGMQYYYNQEHGYTDVYNYLKAPYTGC
YSHLNTGVSFANYTAHGSETAWADPLLTTSQLKALTNKDKYFLAIGNCCI
TAQFDYVQPCFGEVITRVKEKGAYAYIGSSPNSYWGEDYYWSVGANAVFG
VQPTFEGTSMGSYDATFLEDSYNTVNSIMWAGNLAATHAGNIGNITHIGA
HYYWEAYHVLGDGSVMPYRAMPKTNTYTLPASLPQNQASYSIQASAGSYV
AISKDGVLYGTGVANASGVATVSMTKQITENGNYDVVITRSNYLPVIKQI
QV
Ligand information
Ligand IDTCK
InChIInChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
InChIKeyRDFCSSHDJSZMTQ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)C(=O)CCl
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(=O)CCl
ACDLabs 12.01O=S(=O)(NC(C(=O)CCl)CCCCN)c1ccc(cc1)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[CH](CCCCN)C(=O)CCl
FormulaC14 H21 Cl N2 O3 S
NameN-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide;
Tos-Lys-CH2Cl
ChEMBLCHEMBL466465
DrugBankDB08603
ZINCZINC000001532775
PDB chain4tkx Chain L Residue 720 [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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PDB4tkx Structure of the lysine specific protease Kgp from Porphyromonas gingivalis, a target for improved oral health.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A443 H444 N475 C477 S511 Y512 W513 D516
Binding residue
(residue number reindexed from 1)		A215 H216 N247 C249 S283 Y284 W285 D288
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C477
Catalytic site (residue number reindexed from 1) C249
Enzyme Commision number 3.4.22.47: gingipain K.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4tkx, PDBe:4tkx, PDBj:4tkx
PDBsum4tkx
PubMed25327141
UniProtQ51817|KGP83_PORGN Lys-gingipain W83 (Gene Name=kgp)

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