Structure of PDB 6hgr Chain A Binding Site BS01

Receptor Information
>6hgr Chain A (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSELQLVEQRIRSFPDFPTPGVVFRDISPVLKDPASFRAAIGLLARHLKA
THGGRIDYIAGLDSRGFLFGPSLAQELGLGCVLIRKRGKLPGPTLWASYK
AELEIQKDALEPGQRVVVVDDLLATGGTMNAACELLGRLQAEVLECVSLV
ELTSLKGREKLAPVPFFSLLQYE
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain6hgr Chain A Residue 200 [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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PDB6hgr Structural basis for substrate selectivity and nucleophilic substitution mechanisms in human adenine phosphoribosyltransferase catalyzed reaction.
Resolution1.52 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)		F24 R25 R65 D120 D121 L122 A124 T125 G126 T128
Annotation score3
Binding affinityMOAD: Ki=350uM
PDBbind-CN: -logKd/Ki=3.46,Ki=350uM
Enzymatic activity
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:6hgr, PDBe:6hgr, PDBj:6hgr
PDBsum6hgr
PubMed31160323
UniProtP07741|APT_HUMAN Adenine phosphoribosyltransferase (Gene Name=APRT)

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