Structure of PDB 3rog Chain A Binding Site BS01

Receptor Information
>3rog 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 IDT3P
InChIInChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyXXYIANZGUOSQHY-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O
CACTVS 3.341CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O
FormulaC10 H15 N2 O8 P
NameTHYMIDINE-3'-PHOSPHATE;
ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE
ChEMBLCHEMBL408119
DrugBank
ZINCZINC000006521315
PDB chain3rog Chain A Residue 265 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rog Identification of unknown protein function using metabolite cocktail screening.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		A35 D39 L42 M54 N89 D93 F160 D188 L211 T212 K215 F232
Binding residue
(residue number reindexed from 1)		A10 D14 L17 M29 N64 D68 F135 D163 L186 T187 K190 F207
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:3rog, PDBe:3rog, PDBj:3rog
PDBsum3rog
PubMed22940582
UniProtQ8K4Z3|NNRE_MOUSE NAD(P)H-hydrate epimerase (Gene Name=Naxe)

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