Structure of PDB 4rhu Chain B Binding Site BS01

Receptor Information
>4rhu Chain B (length=178) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELYPGDIKSVLLTAEQIQARIAELGEQIGNDYRELSATTGQDLLLITVL
KGAVLFVTDLARAIPVPTQFEFMAVSSYGVVRILKDLDRDIHGRDVLIVE
DVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVNVEIAYVGFDIPND
FVVGYGLDYDERYRDLSYIGTLDPRVYQ
Ligand information
Ligand ID3QE
InChIInChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
InChIKeyKFMQQVHVLQIQPE-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C[C@H](COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.6c1nc2c(n1CC(COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(C[CH](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01O=P(O)(O)CCOCC(OCCP(=O)(O)O)Cn1c2N=C(NC(=O)c2nc1)N
FormulaC12 H21 N5 O9 P2
Name{[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
ChEMBL
DrugBank
ZINCZINC000095582836
PDB chain4rhu Chain B 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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PDB4rhu First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity.
Resolution2.573 Å
Binding residue
(original residue number in PDB)		G67 V124 D126 S127 G128 T130 K154 F175 V176 D182 R188
Binding residue
(residue number reindexed from 1)		G52 V102 D104 S105 G106 T108 K132 F151 V152 D158 R164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.16,Ki=0.69uM
Enzymatic activity
Catalytic site (original residue number in PDB) E122 D123 D126 F175 R188
Catalytic site (residue number reindexed from 1) E100 D101 D104 F151 R164
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:4rhu, PDBe:4rhu, PDBj:4rhu
PDBsum4rhu
PubMed25915781
UniProtP9WHQ9|HGPRT_MYCTU Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=hpt)

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