Structure of PDB 3fuc Chain A Binding Site BS01

Receptor Information
>3fuc Chain A (length=274) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSE
IPNFPGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGVET
LVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGENPLRGPNEERFGVRFP
AMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRLLR
NLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESQGKANHEEV
LEAGKQAAQKLEQFVSLLMASIPV
Ligand information
Ligand ID9D9
InChIInChI=1S/C11H15F2N4O4P/c12-11(13,22(19,20)21)4-2-1-3-6-5-15-8-7(6)16-10(14)17-9(8)18/h5,15H,1-4H2,(H2,19,20,21)(H3,14,16,17,18)
InChIKeyOISKFAFOKMNXNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)C(=O)NC(=N2)N)CCCCC(F)(F)P(=O)(O)O
CACTVS 3.385NC1=Nc2c(CCCCC(F)(F)[P](O)(O)=O)c[nH]c2C(=O)N1
ACDLabs 12.01OP(O)(=O)C(CCCCc1c2c(nc1)C(NC(=N2)N)=O)(F)F
FormulaC11 H15 F2 N4 O4 P
Name[5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid;
DFPP-DG
ChEMBLCHEMBL236709
DrugBank
ZINCZINC000028823715
PDB chain3fuc Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fuc 1.45 A resolution crystal structure of recombinant PNP in complex with a pM multisubstrate analogue inhibitor bearing one feature of the postulated transition state.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S33 R84 H86 N115 A116 A117 G118 F200 E201 V217 M219 S220 T242 N243
Binding residue
(residue number reindexed from 1)		S31 R74 H76 N105 A106 A107 G108 F190 E191 V207 M209 S210 T232 N233
Annotation score1
Binding affinityMOAD: Kd=190pM
PDBbind-CN: -logKd/Ki=9.72,Kd=190pM
BindingDB: IC50=10.2nM,Ki=1nM,Kd=0.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) S33 H86 Y88 E89 A116 M219 S220 N243 V245 H257
Catalytic site (residue number reindexed from 1) S31 H76 Y78 E79 A106 M209 S210 N233 V235 H247
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006166 purine ribonucleoside salvage
GO:0009116 nucleoside metabolic process
Cellular Component
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:3fuc, PDBe:3fuc, PDBj:3fuc
PDBsum3fuc
PubMed19944078
UniProtP55859|PNPH_BOVIN Purine nucleoside phosphorylase (Gene Name=PNP)

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