Structure of PDB 3pvk Chain A Binding Site BS01

Receptor Information
>3pvk Chain A (length=330) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPVTLHNEQVTYAADITVGSNNQKLNVIVDTGSSDLWVPDVNVDCQVTY
SDQTADFCKQKGTYDPSGSSASQDLNTPFKIGYGDGSSSQGTLYKDTVGF
GGVSIKNQVLADVDSTSIDQGILGVGYKTNEAGGSYDNVPVTLKKQGVIA
KNAYSLYLNSPDAATGQIIFGGVDNAKYSGSLIALPVTSDRELRISLGSV
EVSGKTINTDNVDVLLDSGTTITYLQQDLADQIIKAFNGKLTQDSNGNSF
YEVDCNLSGDVVFNFSKNAKISVPASEFAASKCQLLFDVNDANILGDNFL
RSAYIVYDLDDNEISLAQVKYTSASSISAL
Ligand information
Ligand IDBEN
InChIInChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKeyPXXJHWLDUBFPOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccccc1)/N
CACTVS 3.341NC(=N)c1ccccc1
ACDLabs 10.04[N@H]=C(N)c1ccccc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccccc1)N
FormulaC7 H8 N2
NameBENZAMIDINE
ChEMBLCHEMBL20936
DrugBank
ZINCZINC000000036634
PDB chain3pvk Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pvk Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Resolution1.27 Å
Binding residue
(original residue number in PDB)		Y84 G220 T221
Binding residue
(residue number reindexed from 1)		Y83 G219 T220
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 D37 W39 Y84 D218 T221
Catalytic site (residue number reindexed from 1) D31 S34 D36 W38 Y83 D217 T220
Enzyme Commision number 3.4.23.24: candidapepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
GO:0046872 metal ion binding
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:3pvk, PDBe:3pvk, PDBj:3pvk
PDBsum3pvk
PubMed22213702
UniProtP0CS83|CARP2_CANAX Secreted aspartic protease 2 (Gene Name=SAP2)

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