Structure of PDB 6rmw Chain E Binding Site BS01

Receptor Information
>6rmw Chain E (length=377) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQWNSRYSYNQLKNKDSLIMFLVEIFRSLFVSNCIDKNIDNVLLSIEEMF
IDHYYNPQHSRLKYLIDDVGIFFTKLPITKAFHTYNKKYRITKRLYAPPT
FNEVRHILNLAQILSLEEGLDLLTFDANETLYPDGHDFNDEVLASYISCL
LKKMNIAIVTAASYNNDAEKYQKRLENLLKYFSKHNIKDGSYKNFYVMGG
ESNYLFKCNEEATLYSVPENEWRHYKKFVDYDTVQEILNISEKCLEKVIK
DFGLCAQIQRKEKSIGLVPNKINYMIKYEVLEEAVIRIKKEIIKNKITAP
YCAFNGGQDLWVDVGNKAEGLLILQKLLKIQKKKCCHIGDQFLHSGNDFP
TRFCSLTLWVSNPQETKACLKSIMHLN
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 chain6rmw Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rmw Structure and catalytic regulation of Plasmodium falciparum IMP specific nucleotidase.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		D170 N172 D178 T204 A205 S207 K305 F358 G360 D363 W365 D367 N401
Binding residue
(residue number reindexed from 1)		D126 N128 D134 T160 A161 S163 K261 F304 G306 D309 W311 D313 N347
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:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050483 IMP 5'-nucleotidase activity
Biological Process
GO:0006190 inosine salvage
GO:0006204 IMP catabolic process
GO:0009117 nucleotide metabolic process
GO:0071590 nicotinamide riboside biosynthetic process
GO:0071592 nicotinic acid riboside biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rmw, PDBe:6rmw, PDBj:6rmw
PDBsum6rmw
PubMed32591529
UniProtA0A144A134|ISN1_PLAF7 IMP-specific 5'-nucleotidase 1 (Gene Name=ISN1)

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