Structure of PDB 5cr7 Chain A Binding Site BS01

Receptor Information
>5cr7 Chain A (length=459) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYRREAYHRVFVNRSLAMEKIKCFGFDMDYTLAVYKSPEYESLGFELTVE
RLVSIGYPQELLSFAYDSTFPTRGLVFDTLYGNLLKVDAYGNLLVCAHGF
NFIRGPETREQYPNKFIQRDDTERFYILNTLFNLPETYLLACLVDFFTNC
PRYTSCETGFKDGDLFMSYRSMFQDVRDAVDWVHYKGSLKEKTVENLEKY
VVKDGKLPLLLSRMKEVGKVFLATNSDYKYTDKIMTYLFDFPHGPKPGSS
HRPWQSYFDLILVDARKPLFFGEGTVLRQVDTKTGKLKIGTQHGIVYSGG
SSDTICDLLGAKGKDILYIGDHIFGDKKRQGWRTFLVIPELAQELHVWTD
KSSLFEELQSLDIFLAELYKHLDSSSNERPDISSIQRRIKKVTHDMDMCY
GMMGSLFRSGSRQTLFASQVMRYADLYAASFINLLYYPFSYLFRAAHVLM
PHESTVEHT
Ligand information
Ligand ID5WO
InChIInChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)17-7-3-5-15(11-17)16-6-4-8-18(12-16)28-9-1-2-10-28/h1-14H,(H2,23,24,25,26,27,29)
InChIKeyVPRBXPQTUPUOMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccn(c1)c2cccc(c2)c3cccc(c3)C(=O)Nc4c5c(nc[nH]5)ncn4
CACTVS 3.385O=C(Nc1ncnc2nc[nH]c12)c3cccc(c3)c4cccc(c4)n5cccc5
FormulaC22 H16 N6 O
Name~{N}-(7~{H}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide
ChEMBLCHEMBL3746624
DrugBank
ZINCZINC000263621136
PDB chain5cr7 Chain A Residue 601 [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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PDB5cr7 Identification of Noncompetitive Inhibitors of Cytosolic 5'-Nucleotidase II Using a Fragment-Based Approach.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		V59 I466
Binding residue
(residue number reindexed from 1)		V34 I432
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.10,Ki=0.79mM
Enzymatic activity
Enzyme Commision number 2.7.1.77: nucleoside phosphotransferase.
3.1.3.5: 5'-nucleotidase.
3.1.3.99: IMP-specific 5'-nucleotidase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008253 5'-nucleotidase activity
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0050146 nucleoside phosphotransferase activity
GO:0050483 IMP 5'-nucleotidase activity
GO:0050484 GMP 5'-nucleotidase activity
GO:0061630 ubiquitin protein ligase activity
GO:0106411 XMP 5'-nucleosidase activity
Biological Process
GO:0000255 allantoin metabolic process
GO:0006204 IMP catabolic process
GO:0009117 nucleotide metabolic process
GO:0046037 GMP metabolic process
GO:0046040 IMP metabolic process
GO:0046054 dGMP metabolic process
GO:0046085 adenosine metabolic process
GO:0050689 negative regulation of defense response to virus by host
GO:0070936 protein K48-linked ubiquitination
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5cr7, PDBe:5cr7, PDBj:5cr7
PDBsum5cr7
PubMed26599519
UniProtP49902|5NTC_HUMAN Cytosolic purine 5'-nucleotidase (Gene Name=NT5C2)

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