Structure of PDB 1ore Chain A Binding Site BS01

Receptor Information
>1ore Chain A (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADSELQLVEQRIRSFPDFPTPGVVFRDISPVLKDPASFRAAIGLLARHLK
ATHGGRIDYIAGLDSRGFLFGPSLAQELGLGCVLIRKRGKLPGPTLWASY
SLEYGKAELEIQKDALEPGQRVVVVDDLLATGGTMNAACELLGRLQAEVL
ECVSLVELTSLKGREKLAPVPFFSLLQYE
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain1ore Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ore Three-dimensional structure of human adenine phosphoribosyltransferase and its relation to DHA-urolithiasis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F26 R27 R67 D127 D128 L129 A131 T132 G133 T135
Binding residue
(residue number reindexed from 1)		F25 R26 R66 D126 D127 L128 A130 T131 G132 T134
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R67 E104
Catalytic site (residue number reindexed from 1) R66 E103
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
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006168 adenine salvage
GO:0007625 grooming behavior
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0044209 AMP salvage
GO:0046083 adenine metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ore, PDBe:1ore, PDBj:1ore
PDBsum1ore
PubMed15196008
UniProtP07741|APT_HUMAN Adenine phosphoribosyltransferase (Gene Name=APRT)

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