Structure of PDB 5vjp Chain B Binding Site BS01

Receptor Information
>5vjp Chain B (length=179) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPIASYAQELKLALHQYPNFPSEGILFEDFLPIFRNPGLFQKLIDAFKLH
LEEAFPEVKIDYIVGLESRGFLFGPTLALALGVGFVPVRKAGKLPGECFK
ATYEKEYGSDLFEIQKNAIPAGSNVIIVDDIIATGGSAAAAGELVEQLEA
NLLEYNFVMELDFLKGRSKLNAPVFTLLN
Ligand information
Ligand IDIR9
InChIInChI=1S/C6H15NO10P2/c8-5-3(1-16-18(10,11)12)7-4(6(5)9)2-17-19(13,14)15/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5-,6+/m0/s1
InChIKeyJDMJAXIARMVOFV-OMMKOOBNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(C1C(C(C(N1)COP(=O)(O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 2.0.6C([C@H]1[C@H]([C@H]([C@@H](N1)COP(=O)(O)O)O)O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(OCC1C(C(C(N1)COP(O)(O)=O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](CO[P](O)(O)=O)N[CH]1CO[P](O)(O)=O
CACTVS 3.385O[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)N[C@H]1CO[P](O)(O)=O
FormulaC6 H15 N O10 P2
Name[(2S,3R,4S,5S)-3,4-dihydroxypyrrolidine-2,5-diyl]bis(methylene) bis[dihydrogen (phosphate)]
ChEMBL
DrugBank
ZINC
PDB chain5vjp Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vjp Synthesis of bis-Phosphate Iminoaltritol Enantiomers and Structural Characterization with Adenine Phosphoribosyltransferase.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		D129 D130 I131 A133 T134 G135 G136 S137
Binding residue
(residue number reindexed from 1)		D129 D130 I131 A133 T134 G135 G136 S137
Annotation score2
Binding affinityMOAD: Ki=14.9uM
PDBbind-CN: -logKd/Ki=4.83,Ki=14.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) R69 E106
Catalytic site (residue number reindexed from 1) R69 E106
Enzyme Commision number 2.4.2.7: adenine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0002055 adenine binding
GO:0003999 adenine phosphoribosyltransferase activity
GO:0005515 protein binding
GO:0016208 AMP binding
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006168 adenine salvage
GO:0009058 biosynthetic process
GO:0044209 AMP salvage
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5vjp, PDBe:5vjp, PDBj:5vjp
PDBsum5vjp
PubMed29178779
UniProtP49435|APT1_YEAST Adenine phosphoribosyltransferase 1 (Gene Name=APT1)

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