Structure of PDB 2nva Chain H Binding Site BS02

Receptor Information
>2nva Chain H (length=364) Species: 10506 (Paramecium bursaria Chlorella virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNSVVNNILQTKSFYVSSPKIVEDLIDQWTILFPRVTPHYAVKCNNDEVL
LKTMCDKNVNFDCASSSEIKKVIQIGVSPSRIIFAHTMKTIDDLIFAKDQ
GVDIATFDSSFELDKIHTYHPNCKMILRIRCDDPNATVQLGNKFGANEDE
IRHLLEYAKQLDIEVIGISFHVGSGSRNPEAYYRAIKSSKEAFNEAISVG
HKPYILDIGGGLHADIGELSTMSDYINDAIKDFFPEDTVTIVAEPGRFFA
EHYSVLATQVIGKRVRDGLYEYFFNESTYGGFSNVIFEKSVPTPQLLRDV
PDDEEYVPSVLYGCTCDGVDVINHNVALPELHIGDWVYFPSWGAYTNVLT
TSFNGFGEYDVYYI
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 H Residue 2008 [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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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)		K48 D67 H176 S179 G215 G216 E252 G254 R255 E296 Y353
Binding residue
(residue number reindexed from 1)		K43 D62 H171 S174 G210 G211 E244 G246 R247 E288 Y345
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H176 E252
Catalytic site (residue number reindexed from 1) K43 H171 E244
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

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

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