Structure of PDB 6rme Chain D Binding Site BS01

Receptor Information
>6rme Chain D (length=375) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWNSRYSYNQLKNKDSLIMFLVEIFRSLFVSNCIDKNIDNVLLSIEEMFI
DHYYNPQHSRLKYLIDDVGIFFTKLPITKAFHTYNKKYRITKRLYAPPTF
NEVRHILNLAQILSLEEGLDLLTFDANETLYPDGHDFNDEVLASYISCLL
KKMNIAIVTAASYNNDAEKYQKRLENLLKYFSKHNIKDGSYKNFYVMGGE
SNYLFKCNEEATLYSVPENEWRHYKKFVDYDTVQEILNISEKCLEKVIKD
FGLCAQIQRKEKSIGLVPNKINYMIKYEVLEEAVIRIKKEIIKNKITAPY
CAFNGGQDLWVDVGNKAEGLLILQKLLKIQKKKCCHIGDQFLHSGNDFPT
RFCSLTLWVSNPQETKACLKSIMHL
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 chain6rme Chain D Residue 501 [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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PDB6rme Structure and catalytic regulation of Plasmodium falciparum IMP specific nucleotidase.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		D170 N172 T204 A205 S207 K305 S308 F358 D363 W365 D367 K371 N401
Binding residue
(residue number reindexed from 1)		D125 N127 T159 A160 S162 K260 S263 F303 D308 W310 D312 K316 N346
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.3.99: IMP-specific 5'-nucleotidase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0050483 IMP 5'-nucleotidase activity
Biological Process
GO:0006190 inosine salvage
GO:0009117 nucleotide metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6rme, PDBe:6rme, PDBj:6rme
PDBsum6rme
PubMed32591529
UniProtA0A144A134|ISN1_PLAF7 IMP-specific 5'-nucleotidase 1 (Gene Name=ISN1)

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