Structure of PDB 7zsp Chain A Binding Site BS01

Receptor Information
>7zsp Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEI
PNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVF
HLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDE
RFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETV
AECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLE
KANHEEVLAAGKQAAQKLEQFVSILMASIPL
Ligand information
Ligand IDJT3
InChIInChI=1S/C20H11F5N3O5PS/c21-12-13(22)15(24)19(16(25)14(12)23)33-9-2-1-3-10(8(9)4-5-34(30,31)32)35-11-6-26-18-17(11)27-7-28-20(18)29/h1-7,26H,(H,27,28,29)(H2,30,31,32)/b5-4+
InChIKeyHKNCSGKFKMZWJG-SNAWJCMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Sc2c[nH]c3c2N=CNC3=O)/C=C/P(=O)(O)O)Oc4c(c(c(c(c4F)F)F)F)F
CACTVS 3.385O[P](O)(=O)\C=C\c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Sc3c[nH]c4C(=O)NC=Nc34
CACTVS 3.385O[P](O)(=O)C=Cc1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Sc3c[nH]c4C(=O)NC=Nc34
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Sc2c[nH]c3c2N=CNC3=O)C=CP(=O)(O)O)Oc4c(c(c(c(c4F)F)F)F)F
FormulaC20 H11 F5 N3 O5 P S
Name[(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-6-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain7zsp Chain A Residue 301 [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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PDB7zsp Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		S33 N115 A116 A117 G118 F200 E201 V217 M219 S220 N243 L261
Binding residue
(residue number reindexed from 1)		S30 N112 A113 A114 G115 F197 E198 V214 M216 S217 N240 L258
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0001882 nucleoside binding
GO:0002060 purine nucleobase binding
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0042301 phosphate ion binding
GO:0042802 identical protein binding
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0000255 allantoin metabolic process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006148 inosine catabolic process
GO:0006149 deoxyinosine catabolic process
GO:0006157 deoxyadenosine catabolic process
GO:0006166 purine ribonucleoside salvage
GO:0006204 IMP catabolic process
GO:0006738 nicotinamide riboside catabolic process
GO:0006955 immune response
GO:0009116 nucleoside metabolic process
GO:0009165 nucleotide biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0032743 positive regulation of interleukin-2 production
GO:0034418 urate biosynthetic process
GO:0042102 positive regulation of T cell proliferation
GO:0043101 purine-containing compound salvage
GO:0046059 dAMP catabolic process
GO:0046638 positive regulation of alpha-beta T cell differentiation
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7zsp, PDBe:7zsp, PDBj:7zsp
PDBsum7zsp
PubMed37134237
UniProtP00491|PNPH_HUMAN Purine nucleoside phosphorylase (Gene Name=PNP)

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