Structure of PDB 2o1c Chain C Binding Site BS01

Receptor Information
>2o1c Chain C (length=142) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKRPVSILVVIYAQDTKRVLMLQRRDDPDFWQSVTGSVEEGETAPQAAMR
EVKEEVTIDVVAEQLTLIDCQRTVEFEIFSHLRHRYAPGVTRNTESWFCL
ALPHERQIVFTEHLAYKWLDAPAAAALTKSWSNRQAIEQFVI
Ligand information
Ligand IDPPV
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)O
CACTVS 3.341O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0OP(=O)(O)OP(=O)(O)O
FormulaH4 O7 P2
NamePYROPHOSPHATE
ChEMBLCHEMBL1160571
DrugBankDB04160
ZINCZINC000006827695
PDB chain2o1c Chain C Residue 163 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o1c Structure and function of the E. coli dihydroneopterin triphosphate pyrophosphatase: a Nudix enzyme involved in folate biosynthesis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K7 T40 G41 S42
Binding residue
(residue number reindexed from 1)		K2 T35 G36 S37
Annotation score5
Binding affinityMOAD: Ki=19uM
Enzymatic activity
Enzyme Commision number 3.6.1.67: dihydroneopterin triphosphate diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008828 dATP diphosphatase activity
GO:0016787 hydrolase activity
GO:0019177 dihydroneopterin triphosphate pyrophosphohydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2o1c, PDBe:2o1c, PDBj:2o1c
PDBsum2o1c
PubMed17698004
UniProtP0AFC0|NUDB_ECOLI Dihydroneopterin triphosphate diphosphatase (Gene Name=nudB)

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