Structure of PDB 1cjb Chain B Binding Site BS01
Receptor Information
>1cjb Chain B (length=227) Species:
5833
(Plasmodium falciparum) [
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PIPNNPGAGENAFDPVFVNDDDGYDLDSFMIPAHYKKYLTKVLVPNGVIK
NRIEKLAYDIKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVET
SKPLFGEHYVRVKSYCNDQSTGTLEIVSEDLSCLKGKHVLIVEDIIDTGK
TLVKFCEYLKKFEIKTVAIACLFIKRTPLWNGFKADFVGFSIPDHFVVGY
SLDYNEIFRDLDHCCLVNDEGKKKYKA
Ligand information
Ligand ID
IRP
InChI
InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1
InChIKey
VJTAXXUIRYOXBT-KUBHLMPHSA-N
SMILES
Software
SMILES
CACTVS 3.341
O[C@@H]1[C@@H](CO[P](O)(O)=O)N[C@H]([C@@H]1O)c2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0
c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0
c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)COP(=O)(O)O)O)O
CACTVS 3.341
O[CH]1[CH](CO[P](O)(O)=O)N[CH]([CH]1O)c2c[nH]c3C(=O)NC=Nc23
ACDLabs 10.04
O=P(OCC3NC(c2c1N=CNC(=O)c1nc2)C(O)C3O)(O)O
Formula
C11 H15 N4 O7 P
Name
(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-RIBITOL-5-PHOSPHATE
ChEMBL
CHEMBL1233663
DrugBank
DB02075
ZINC
ZINC000015479974
PDB chain
1cjb Chain B Residue 300 [
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Receptor-Ligand Complex Structure
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PDB
1cjb
The 2.0 A structure of malarial purine phosphoribosyltransferase in complex with a transition-state analogue inhibitor.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
Y116 E144 D145 I146 D148 T149 G150 K151 T152 K176 F197 V198 L203
Binding residue
(residue number reindexed from 1)
Y115 E143 D144 I145 D147 T148 G149 K150 T151 K175 F196 V197 L202
Annotation score
1
Binding affinity
MOAD
: Kd=1nM
Enzymatic activity
Catalytic site (original residue number in PDB)
E144 D145 D148 F197 R210
Catalytic site (residue number reindexed from 1)
E143 D144 D147 F196 R209
Enzyme Commision number
2.4.2.22
: xanthine phosphoribosyltransferase.
2.4.2.8
: hypoxanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0000287
magnesium ion binding
GO:0000310
xanthine phosphoribosyltransferase activity
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:0006178
guanine salvage
GO:0032263
GMP salvage
GO:0032264
IMP salvage
GO:0032265
XMP salvage
GO:0046100
hypoxanthine metabolic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1cjb
,
PDBe:1cjb
,
PDBj:1cjb
PDBsum
1cjb
PubMed
10433693
UniProt
P20035
|HGXR_PLAFG Hypoxanthine-guanine-xanthine phosphoribosyltransferase (Gene Name=LACZ)
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