Structure of PDB 6mfu Chain D Binding Site BS01

Receptor Information
>6mfu Chain D (length=215) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPINPDVVNRPLVICGPSGTGKSTLLKTLFESQPNTFGFSVSHTTRKPRP
GEENGREYHFVTKEEFMEGVGKGEFLEWAEFGGNCYGTTFAALTALHPRR
CILDIELQGVLQLKAKAPLQTPPLEPVFLFLSPPSISQLKSRLSGRGTET
DASIRKRLDAAKEELRYAKEGKYDVYVVNDDLKVAGEKLEKVAMGWEGWK
TCGDTLPELNLAELD
Ligand information
Ligand ID5GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyRQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O8 P
NameGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL283807
DrugBankDB01972
ZINCZINC000002159505
PDB chain6mfu Chain D Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mfu Crystal structure of a Guanylate kinase from Cryptococcus neoformans var. grubii serotype A in complex with GDP and ADP
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S44 R48 R51 Y60 E79 F83 Y88 G89 T90 D106 I107 E108 R159
Binding residue
(residue number reindexed from 1)		S42 R46 R49 Y58 E77 F81 Y86 G87 T88 D104 I105 E106 R157
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.4.8: guanylate kinase.
Gene Ontology
Molecular Function
GO:0004385 guanylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006163 purine nucleotide metabolic process
GO:0016310 phosphorylation
GO:0046037 GMP metabolic process
GO:0046710 GDP 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:6mfu, PDBe:6mfu, PDBj:6mfu
PDBsum6mfu
PubMed
UniProtJ9VQ84

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