Structure of PDB 4af0 Chain B Binding Site BS01

Receptor Information
>4af0 Chain B (length=395) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNPNAPPRPDSLLNPSDALKHLEEYPRGDGLSLQELMDSRKNGGLTYNDF
LVLPGHINFPASDVSLQSKATKNIVLNTPFLSSPMDTVTEDRMAIALALH
GGLGIIHHNCSAEEQAAMVRRVKKYENYPYASKVPESKQLYCGAAIGTRP
GDKDRLKLLAEAGLDVVVLDSSQGNSVYQIEFIKWIKQTYPKIDVIAGNV
VTREQAAQLIAAGADGLRIGMGSGSICITQEVMAVGRPQGTAVYAVAEFA
SRFGIPCIADGGIGNIGHIAKALALGASAVMMGGLLAGTTESPGEYFYHE
GKRVKVYRGMGSIEAMEHTGLDNAATARYFSEADAVKVAQGVSGDVADKG
SINKFVPYLFTGLQHSLQDAGIKSVSELHSCARSGSLRFELRTAS
Ligand information
Ligand IDMOA
InChIInChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
InChIKeyHPNSFSBZBAHARI-RUDMXATFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C(=O)OC2
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)C\C=C(/C)\CCC(=O)O)O)C(=O)OC2
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(O)=O
ACDLabs 10.04O=C1OCc2c1c(O)c(c(OC)c2C)C\C=C(/C)CCC(=O)O
FormulaC17 H20 O6
NameMYCOPHENOLIC ACID;
6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID
ChEMBLCHEMBL866
DrugBankDB01024
ZINCZINC000000001758
PDB chain4af0 Chain B Residue 1526 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4af0 De Novo GTP Biosynthesis is Critical for Virulence of the Fungal Pathogen Cryptococcus Neoformans
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D288 S289 S290 N317 G338 M428 G429 Q470
Binding residue
(residue number reindexed from 1)		D170 S171 S172 N199 G220 M310 G311 Q340
Annotation score1
Binding affinityMOAD: Ki=198nM
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006183 GTP 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:4af0, PDBe:4af0, PDBj:4af0
PDBsum4af0
PubMed23071437
UniProtE3P6S0

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