Structure of PDB 5i34 Chain B Binding Site BS02

Receptor Information
>5i34 Chain B (length=413) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPEGVTVVLGAQWGDEGKGKLVDILAAEADICARCAGGNNAGHAFNLLPS
GLINPECTAFIGSGVVVHVPSLFNELDTLERKGLKVAGRLLVSDRAHLVM
GFHQIVDGLKEVELGGSSIGTTRKGIGPAYSSKASRSGLRVHHLFDPTFP
AKFRKLVEGRFKRYGHFEFDTEGEIEMYLAFAERLRPFIVDGPTFMHNAL
SSGKRVLVEGANALMLDLDYGTYPFVTSSSTSIGGVVSGLGISPFAIKRV
VGVIKAYTTRVGGGPFPTEDLATVGETLQEVGAEYGTVTGRRRRCGWLDL
VVMKYSTMINGYTSLNLTKLDVLDGFEEIKVATGYKIDGVEVEGFPADLD
RLAKVEVQYATLPGWKTDISNCKTYEEFPENAKAYIKFIEDYLGVKVQYV
GVGPGRDQNVIIF
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 chain5i34 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i34 Disruption of de Novo Adenosine Triphosphate (ATP) Biosynthesis Abolishes Virulence in Cryptococcus neoformans.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		D18 N43 G137 T138 T139 N229 L233 V243 T244 V278
Binding residue
(residue number reindexed from 1)		D15 N40 G120 T121 T122 N212 L216 V226 T227 V261
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D18 K21 G45 H46 N229
Catalytic site (residue number reindexed from 1) D15 K18 G42 H43 N212
Enzyme Commision number 6.3.4.4: adenylosuccinate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004019 adenylosuccinate synthase activity
GO:0005525 GTP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006167 AMP biosynthetic process
GO:0044208 'de novo' AMP biosynthetic process
GO:0046040 IMP metabolic 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:5i34, PDBe:5i34, PDBj:5i34
PDBsum5i34
PubMed27759389
UniProtJ9VI09

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