Structure of PDB 4x44 Chain A Binding Site BS01

Receptor Information
>4x44 Chain A (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELQLVEQRIRSFPDFPTPGVVFRDISPVLKDPASFRAAIGLLARHLKAT
HGGRIDYIAGLDSRGFLFGPSLAQELGLGCVLIRKQGKLPGPTLWASYSL
EYGKAELEIQKDALEPGQRVVVVDDLLATGGTMNAACELLGRLQAEVLEC
VSLVELTSLKGREKLAPVPFFSLLQYE
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 chain4x44 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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PDB4x44 Crystal Structure of Mutant R89Q of human Adenine phosphoribosyltransferase
Resolution2.0535 Å
Binding residue
(original residue number in PDB)		F26 R27 R67 D128 L129 A131 T132 G133 G134 T135
Binding residue
(residue number reindexed from 1)		F23 R24 R64 D125 L126 A128 T129 G130 G131 T132
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R67 E104
Catalytic site (residue number reindexed from 1) R64 E101
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:4x44, PDBe:4x44, PDBj:4x44
PDBsum4x44
PubMed
UniProtP07741|APT_HUMAN Adenine phosphoribosyltransferase (Gene Name=APRT)

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