Structure of PDB 5gp0 Chain I Binding Site BS01

Receptor Information
>5gp0 Chain I (length=139) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAR
EVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKN
MEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHG
Ligand information
Ligand IDGPP
InChIInChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
InChIKeyGVVPGTZRZFNKDS-JXMROGBWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CO[P@](O)(=O)O[P](O)(O)=O
CACTVS 3.341CC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OP(=O)(OC/C=C(/CC\C=C(/C)C)C)O)(O)O
FormulaC10 H20 O7 P2
NameGERANYL DIPHOSPHATE
ChEMBLCHEMBL41342
DrugBankDB02552
ZINCZINC000008215849
PDB chain5gp0 Chain I Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gp0 Structural Insights into the Substrate Recognition Mechanism of Arabidopsis GPP-Bound NUDX1 for Noncanonical Monoterpene Biosynthesis.
Resolution1.702 Å
Binding residue
(original residue number in PDB)		V13 R27 H42 F78 Y87 S89 F127 P129 L130
Binding residue
(residue number reindexed from 1)		V8 R22 H37 F73 Y82 S84 F122 P124 L125
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.22: NAD(+) diphosphatase.
3.6.1.55: 8-oxo-dGTP diphosphatase.
3.6.1.67: dihydroneopterin triphosphate diphosphatase.
Gene Ontology
Molecular Function
GO:0000210 NAD+ diphosphatase activity
GO:0008413 8-oxo-7,8-dihydroguanosine triphosphate pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0019177 dihydroneopterin triphosphate pyrophosphohydrolase activity
GO:0035529 NADH pyrophosphatase activity
GO:0035539 8-oxo-7,8-dihydrodeoxyguanosine triphosphate pyrophosphatase activity
GO:0046872 metal ion binding
Biological Process
GO:0006974 DNA damage response
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5gp0, PDBe:5gp0, PDBj:5gp0
PDBsum5gp0
PubMed29066356
UniProtQ9CA40|NUDT1_ARATH Nudix hydrolase 1 (Gene Name=NUDT1)

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