Structure of PDB 3rno Chain A Binding Site BS01

Receptor Information
>3rno 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 IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3rno Chain A Residue 265 [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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PDB3rno Identification of unknown protein function using metabolite cocktail screening.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P87 G88 N89 N90 D93 K114 F158 G159 F160 S161 F162 K163 D165 V166 R167 D188
Binding residue
(residue number reindexed from 1)		P62 G63 N64 N65 D68 K89 F133 G134 F135 S136 F137 K138 D140 V141 R142 D163
Annotation score3
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
View graph for
Cellular Component
External links
PDB RCSB:3rno, PDBe:3rno, PDBj:3rno
PDBsum3rno
PubMed22940582
UniProtQ8K4Z3|NNRE_MOUSE NAD(P)H-hydrate epimerase (Gene Name=Naxe)

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