Structure of PDB 6i9a Chain B Binding Site BS02

Receptor Information
>6i9a Chain B (length=453) 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
QVG
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6i9a Chain B Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i9a Structural determinants of inhibition of Porphyromonas gingivalis gingipain K by KYT-36, a potent, selective, and bioavailable peptidase inhibitor.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		D313 F482 E491
Binding residue
(residue number reindexed from 1)		D85 F254 E263
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D388 H444 G445 C477
Catalytic site (residue number reindexed from 1) D160 H216 G217 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

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Molecular Function
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Biological Process
External links
PDB RCSB:6i9a, PDBe:6i9a, PDBj:6i9a
PDBsum6i9a
PubMed30894633
UniProtQ51817|KGP83_PORGN Lys-gingipain W83 (Gene Name=kgp)

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