Structure of PDB 4rhy Chain A Binding Site BS02

Receptor Information
>4rhy Chain A (length=172) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELYPGDIKSVLLTAEQIQARIAELGEQIGNDYREGQDLLLITVLKGAVLF
VTDLARAIPVPTQFEFMAVSSYVVRILKDLDRDIHGRDVLIVEDVVDSGL
TLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDFVVGY
GLDYDERYRDLSYIGTLDPRVY
Ligand information
Ligand ID3QG
InChIInChI=1S/C15H29N6O10P3/c22-15-13-14(16-11-17-15)21(12-18-13)4-3-19(5-8-32(23,24)25)1-2-20(6-9-33(26,27)28)7-10-34(29,30)31/h11-12H,1-10H2,(H,16,17,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)
InChIKeyJHLUHXHQASLZGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O)NC=NC2=O
ACDLabs 12.01O=P(O)(O)CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CCn1c2NC=NC(=O)c2nc1
CACTVS 3.385O[P](O)(=O)CCN(CCN(CC[P](O)(O)=O)CC[P](O)(O)=O)CCn1cnc2C(=O)N=CNc12
FormulaC15 H29 N6 O10 P3
Name[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid
ChEMBLCHEMBL3578115
DrugBank
ZINCZINC000230498491
PDB chain4rhy Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rhy First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
Resolution2.3196 Å
Binding residue
(original residue number in PDB)		K66 G67 V125 D126 S127 G128 T130 K154 F175 V176 R188
Binding residue
(residue number reindexed from 1)		K45 G46 V96 D97 S98 G99 T101 K125 F146 V147 R159
Annotation score1
Binding affinityMOAD: Ki=1.13uM
PDBbind-CN: -logKd/Ki=5.95,Ki=1.13uM
Enzymatic activity
Catalytic site (original residue number in PDB) E122 D123 D126 F175 R188
Catalytic site (residue number reindexed from 1) E93 D94 D97 F146 R159
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:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006177 GMP biosynthetic process
GO:0006178 guanine salvage
GO:0006188 IMP biosynthetic process
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0043101 purine-containing compound salvage
GO:0046100 hypoxanthine metabolic process
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:4rhy, PDBe:4rhy, PDBj:4rhy
PDBsum4rhy
PubMed25915781
UniProtP9WHQ9|HGPRT_MYCTU Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=hpt)

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