Structure of PDB 3uow Chain A Binding Site BS01

Receptor Information
>3uow Chain A (length=517) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDKILVLNFGSQYFHLIVKRLNNIKIFSETKDYGVELKDIKDMNIKGVIL
SGGPYSVTEAGSPHLKKEVFEYFLEKKIPIFGICYGMQEIAVQMNGEVKK
SKTSEYGCTDVNILRNDNINNITYCRNFSSAMDLYSNYKLMNCCLFENIK
SDITTVWMNHNDEVTKIPENFYLVSSSENCLICSIYNKEYNIYGVQYHPE
VYESLDGELMFYNFAYNICKCKKFDPIRYHELELKNIEKYKHDHYVIAAM
SGGIDSTVAAAYTHKIFKERFFGIFIDNGLLRKNEAENVYTFLKSTFPDM
NITKIDASENFLSNLQGVTDPEQKRKIIGKLFIEEFEKAVNNIDIDINKT
FLLQGTLYPDIIESKCSLKFKLFEPFKYLFKDDVKTLSRELNLPEEITNR
HPFPGPGLAIRVIGEINKHKLNILREVDDIFINDLKQYGLYNQISQAFAV
LLSSKSVYDYVCVLRAVKTSSFMTANWYQIPYDILDKITTRILSEVKGVN
RILYDVSSKPPATIEFE
Ligand information
Ligand IDXMP
InChIInChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1
InChIKeyDCTLYFZHFGENCW-UUOKFMHZSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.5.0c1[nH+]c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
ACDLabs 10.04O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
FormulaC10 H14 N4 O9 P
NameXANTHOSINE-5'-MONOPHOSPHATE;
5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
ChEMBL
DrugBank
ZINC
PDB chain3uow Chain A Residue 556 [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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PDB3uow Crystal Structure of PF10_0123, a GMP Synthetase from Plasmodium Falciparum
Resolution2.72 Å
Binding residue
(original residue number in PDB)		R336 P434 G435 P436 Q476 K547 T551 I552 E553
Binding residue
(residue number reindexed from 1)		R325 P404 G405 P406 Q446 K509 T513 I514 E515
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) G58 C89 Y90 H208 E210 D266 K411
Catalytic site (residue number reindexed from 1) G53 C84 Y85 H198 E200 D255 K381
Enzyme Commision number 6.3.5.2: GMP synthase (glutamine-hydrolyzing).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003921 GMP synthase activity
GO:0003922 GMP synthase (glutamine-hydrolyzing) activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006541 glutamine metabolic process
GO:0046037 GMP metabolic process
Cellular Component
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:3uow, PDBe:3uow, PDBj:3uow
PDBsum3uow
PubMed
UniProtQ8IJR9|GUAA_PLAF7 GMP synthase [glutamine-hydrolyzing] (Gene Name=GMPS)

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