Structure of PDB 5ipf Chain B Binding Site BS01

Receptor Information
>5ipf Chain B (length=192) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADCVVIEDSFRGFPTEYFCTSPRYDECLDYVLIPNGMIKDRLEKMSMNIV
DYYEACNATSITLMCVLKGGFKFLADLVDGLERTVRARGIVLPMSVEFVR
KDKNVLVVEDIIDTGKTITKLISHLDSLSTKSVKVASLLVKRTSPRNDYR
PDFVGFEVPNRFVVGYALDYNDNFRDLHHICVINEVGQKKFS
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain5ipf Chain B Residue 1300 [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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PDB5ipf In vitro and in vivo characterization of the multiple isoforms of Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferases.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D141 I142 D144 T145 G146 T148 K172 F193 V194
Binding residue
(residue number reindexed from 1)		D110 I111 D113 T114 G115 T117 K141 F162 V163
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E140 D141 D144 F193 R206
Catalytic site (residue number reindexed from 1) E109 D110 D113 F162 R175
Enzyme Commision number 2.4.2.8: hypoxanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0004422 hypoxanthine phosphoribosyltransferase activity
Biological Process
GO:0006166 purine ribonucleoside salvage

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ipf, PDBe:5ipf, PDBj:5ipf
PDBsum5ipf
PubMed30772423
UniProtP09383|HPRT_SCHMA Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HGPRT)

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