Structure of PDB 2nva Chain C Binding Site BS01

Receptor Information
>2nva Chain C (length=367) Species: 10506 (Paramecium bursaria Chlorella virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNSVVNNILKAHPQTKSFYVSSPKIVEDLIDQWTILFPRVTPHYAVKCNN
DEVLLKTMCDKNVNFDCASSSEIKKVIQIGVSPSRIIFAHTMKTIDDLIF
AKDQGVDIATFDSSFELDKIHTYHPNCKMILRIRCDDPNATVQLGNKFGA
NEDEIRHLLEYAKQLDIEVIGISFHVGSGSRNPEAYYRAIKSSKEAFNEA
ISVGHKPYILDIGGGLHADIELSTMSDYINDAIKDFFPEDTVTIVAEPGR
FFAEHYSVLATQVIGKRVRDGLYEYFFNESTYGGFSNVIFEKSVPTPQLL
RDVPDDEEYVPSVLYGCTCDGVDVINHNVALPELHIGDWVYFPSWGAYTN
VLTTSFNGFGEYDVYYI
Ligand information
Ligand IDPL2
InChIInChI=1S/C13H24N5O5P/c1-9-12(19)11(7-16-4-2-3-5-17-13(14)15)10(6-18-9)8-23-24(20,21)22/h6,16,19H,2-5,7-8H2,1H3,(H4,14,15,17)(H2,20,21,22)
InChIKeySIKJBFNFPRPKQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCCCNCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCCCCNC(N)=N)c1O
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCCNCc1c(cnc(c1O)C)COP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNCCCCNC(=[N@H])N)C
FormulaC13 H24 N5 O5 P
Name(4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000016052261
PDB chain2nva Chain C Residue 2003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nva X-ray Structure of Paramecium bursaria Chlorella Virus Arginine Decarboxylase: Insight into the Structural Basis for Substrate Specificity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D67 H176 S179 G215 G216 E252 G254 R255 E296 Y353
Binding residue
(residue number reindexed from 1)		D66 H175 S178 G214 G215 E247 G249 R250 E291 Y348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H176 E252
Catalytic site (residue number reindexed from 1) K47 H175 E247
Enzyme Commision number 4.1.1.19: arginine decarboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004586 ornithine decarboxylase activity
Biological Process
GO:0006596 polyamine biosynthetic process
GO:0033387 putrescine biosynthetic process from ornithine
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2nva, PDBe:2nva, PDBj:2nva
PDBsum2nva
PubMed17305368
UniProtQ84527

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