Structure of PDB 4rao Chain A Binding Site BS01

Receptor Information

>4rao Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLAR
DVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSRSIPMTVDFIRL
KLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPR
SVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYK

Ligand information

Ligand ID

3L7

InChI

InChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+

InChIKey

SGNFOZIWXPTVIN-SOFGYWHQSA-N

SMILES

Software	SMILES
CACTVS 3.385	O[P](O)(=O)CCN(CCOC=C[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
CACTVS 3.385	O[P](O)(=O)CCN(CCO\C=C\[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
ACDLabs 12.01	O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
OpenEye OEToolkits 1.7.6	c1nc2c(n1CCN(CCOC=CP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
OpenEye OEToolkits 1.7.6	c1nc2c(n1CCN(CCO/C=C/P(=O)(O)O)CCP(=O)(O)O)N=CNC2=O

Formula

C13 H21 N5 O8 P2

Name

(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid

PDB chain

4rao 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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Structure summary

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PDB	4rao Aza-acyclic Nucleoside Phosphonates Containing a Second Phosphonate Group As Inhibitors of the Human, Plasmodium falciparum and vivax 6-Oxopurine Phosphoribosyltransferases and Their Prodrugs As Antimalarial Agents.
Resolution	1.871 Å
Binding residue (original residue number in PDB)	K68 G69 D137 T138 G139 K140 T141 K165 F186 V187 R199
Binding residue (residue number reindexed from 1)	K68 G69 D118 T119 G120 K121 T122 K146 F167 V168 R180
Annotation score	1
Binding affinity	MOAD: Ki=1uM PDBbind-CN: -logKd/Ki=6.00,Ki=1uM

Enzymatic activity

Catalytic site (original residue number in PDB)	E133 D134 D137 F186 R199
Catalytic site (residue number reindexed from 1)	E114 D115 D118 F167 R180
Enzyme Commision number	2.4.2.8: hypoxanthine phosphoribosyltransferase.

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0000287	magnesium ion binding
GO:0004422	hypoxanthine phosphoribosyltransferase activity
GO:0005515	protein binding
GO:0016757	glycosyltransferase activity
GO:0042802	identical protein binding
GO:0046872	metal ion binding
GO:0052657	guanine phosphoribosyltransferase activity

	Biological Process
GO:0001913	T cell mediated cytotoxicity
GO:0001975	response to amphetamine
GO:0006164	purine nucleotide biosynthetic process
GO:0006166	purine ribonucleoside salvage
GO:0006178	guanine salvage
GO:0007625	grooming behavior
GO:0007626	locomotory behavior
GO:0021756	striatum development
GO:0021895	cerebral cortex neuron differentiation
GO:0021954	central nervous system neuron development
GO:0032263	GMP salvage
GO:0032264	IMP salvage
GO:0042417	dopamine metabolic process
GO:0043103	hypoxanthine salvage
GO:0044209	AMP salvage
GO:0045964	positive regulation of dopamine metabolic process
GO:0046038	GMP catabolic process
GO:0046040	IMP metabolic process
GO:0046083	adenine metabolic process
GO:0046100	hypoxanthine metabolic process
GO:0046651	lymphocyte proliferation
GO:0048813	dendrite morphogenesis
GO:0051289	protein homotetramerization
GO:0071542	dopaminergic neuron differentiation

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
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:4rao, PDBe:4rao, PDBj:4rao
PDBsum	4rao
PubMed	25494538
UniProt	P00492\|HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HPRT1)

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