Structure of PDB 4ief Chain F Binding Site BS01

Receptor Information
>4ief Chain F (length=424) Species: 242619 (Porphyromonas gingivalis W83) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGRMIVIVPKKYEEDIEDFVDWKNQRGLRTEVKVAEDIASPVTANAIQQF
VKQEYEKEGNDLTYVLLVGDHKDIPAKITPGIKSDQVYGQIVGNDHYNEV
FIGRFSCESKEDLKTQIDRTIHYERNITTEDKWLGQALCIASAEGGPSAD
NGESDIQHENIIANLLTQYGYTKIIKCYDPGVTPKNIIDAFNGGISLANY
TGHGSETAWGTSHFGTTHVKQLTNSNQLPFIFDVACVNGDFLYNVPCFAE
ALMRAQKDGKPTGTVAIIASTINQSWASPMRGQDEMNEILCEKHPNNIKR
TFGGVTMNGMFAMVEKYKKDGEKMLDTWTVFGDPSLLVRTLVPTKMQVTA
PANISASAQTFEVACDYNGAIATLSDDGDMVGTAIVKDGKAIIKLNESIA
DETNLTLTVVGYNKVTVIKDVKVE
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 chain4ief Chain F Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ief Porphyromonas gingivalis Virulence Factor Gingipain RgpB Shows a Unique Zymogenic Mechanism for Cysteine Peptidases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V329 D332 Y334 E336
Binding residue
(residue number reindexed from 1)		V92 D95 Y97 E99
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E381 H440 G441 C473
Catalytic site (residue number reindexed from 1) E144 H203 G204 C236
Enzyme Commision number 3.4.22.37: gingipain R.
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:4ief, PDBe:4ief, PDBj:4ief
PDBsum4ief
PubMed23558682
UniProtP95493|CPG2_PORGI Gingipain R2 (Gene Name=rgpB)

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