Structure of PDB 6mfu Chain B Binding Site BS02

Receptor Information
>6mfu Chain B (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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6mfu Chain B Residue 301 [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)		G21 G23 K24 S25 T26 R144 R148 N181 L184
Binding residue
(residue number reindexed from 1)		G19 G21 K22 S23 T24 R142 R146 N179 L182
Annotation score5
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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