Structure of PDB 3upy Chain A Binding Site BS02

Receptor Information
>3upy Chain A (length=436) Species: 359391 (Brucella abortus 2308) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTNVALVGLARDLAARAETGKPIRIGLIGAGEMGTDIVTQVARMQGIEVG
ALSARRLPNTFKAIRTAYGDEENAREATTESAMTRAIEAGKIAVTDDNDL
ILSNPLIDVIIDATGIPEVGAETGIAAIRNGKHLVMMNVEADVTIGPYLK
AQADKQGVIYSLGAGDEPSSCMELIEFVSALGYEVVSAGKGKNNPLNFDA
TPDDYRQEADRRNMNVRLLVEFIDGSKTMVEMAAIANATGLVPDIAGMHG
PRASIDQLSHTLIPQAEGGVLSKSGVVDYSIGKGVSPGVFVVAKMDHPRL
NERLEDLKIGKGPYFTFHRPYHLTSLEVPLTVARVVLHGKTDMVPLPKPV
AEVCAVAKKDMQPGEHLDAIGQYCYRSWIMTVPEARAAKAIPCGLLQNGT
VIAPIKKGELITYANAAPQPGSRIAELRALQDAMLG
Ligand information
Ligand IDFOM
InChIInChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)
InChIKeyGJXWDTUCERCKIX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)CCCN(O)C=O
OpenEye OEToolkits 1.5.0C(CN(C=O)O)CP(=O)(O)O
CACTVS 3.341ON(CCC[P](O)(O)=O)C=O
FormulaC4 H10 N O5 P
Name3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID;
FOSMIDOMYCIN
ChEMBLCHEMBL203125
DrugBankDB02948
ZINCZINC000012502867
PDB chain3upy Chain A Residue 447 [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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PDB3upy Crystal structure of Brucella abortus deoxyxylulose-5-phosphate reductoisomerase-like (DRL) enzyme involved in isoprenoid biosynthesis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E168 K191 K193 F223 E232 H323
Binding residue
(residue number reindexed from 1)		E167 K190 K192 F222 E231 H322
Annotation score1
Binding affinityMOAD: ic50=2.39uM
PDBbind-CN: -logKd/Ki=5.62,IC50=2.39uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:3upy, PDBe:3upy, PDBj:3upy
PDBsum3upy
PubMed22442144
UniProtQ2YIM3

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