Structure of PDB 4af0 Chain B Binding Site BS02

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 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 chain4af0 Chain B Residue 1527 [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)		S86 R336 G342 S343 I344 C345 D378 G380 G401 G402 Y425 G427 M428 G429 Q470 G471
Binding residue
(residue number reindexed from 1)		S83 R218 G224 S225 I226 C227 D260 G262 G283 G284 Y307 G309 M310 G311 Q340 G341
Annotation score4
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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