Structure of PDB 3ro7 Chain A Binding Site BS01

Receptor Information
>3ro7 Chain A (length=233) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVKYLSQEEAQAVDQELFNEYQFSVDQLMELAGLSCATAIAKAYPPTSMS
KSPPTVLVICGPGNNGGDGLVCARHLKLFGYQPTIYYPKRPNKPLFTGLV
TQCQKMDIPFLGEMPPEPMMVDELYELVVDAIFGFSFKGDVREPFHSILS
VLSGLTVPIASIDIPSGWDVEKGNPSGIQPDLLISLTAPKKSATHFTGRY
HYLGGRFVPPALEKKYQLNLPSYPDTECVYRLQ
Ligand information
Ligand IDTDR
InChIInChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKeyRWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC1=CNC(=O)NC1=O
ACDLabs 10.04O=C1C(=CNC(=O)N1)C
FormulaC5 H6 N2 O2
NameTHYMINE
ChEMBLCHEMBL993
DrugBankDB03462
ZINCZINC000000157062
PDB chain3ro7 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ro7 Identification of unknown protein function using metabolite cocktail screening.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D39 D188 T212 K215
Binding residue
(residue number reindexed from 1)		D14 D163 T187 K190
Annotation score1
Enzymatic activity
Enzyme Commision number 5.1.99.6: NAD(P)H-hydrate epimerase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016853 isomerase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0052856 NAD(P)HX epimerase activity
Biological Process
GO:0002040 sprouting angiogenesis
GO:0006869 lipid transport
GO:0010874 regulation of cholesterol efflux
GO:0016525 negative regulation of angiogenesis
GO:0031580 membrane raft distribution
GO:0046496 nicotinamide nucleotide metabolic process
GO:0110051 metabolite repair
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005929 cilium
GO:0044297 cell body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ro7, PDBe:3ro7, PDBj:3ro7
PDBsum3ro7
PubMed22940582
UniProtQ8K4Z3|NNRE_MOUSE NAD(P)H-hydrate epimerase (Gene Name=Naxe)

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