Structure of PDB 6xk2 Chain C Binding Site BS01

Receptor Information
>6xk2 Chain C (length=311) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSRCLVRGSVNIDEFFHLPHIVRPGETISSTGLTKRAGGKGANQAFAVAR
AGGQVELDGAIGDDGIWVKEMLESAGVGTDKLKIVKDEVTGRAVIQSAAD
GENSIVLHAGANYYLPSPTTSLATYTHLLVQNEVPLSSTLAYLTAAGQSS
PPLTSVFNPSPMLTPAQLREFPWKHLSWLIVNEGELGDLLLAFGSKEDEL
QAKASAGILELHENDYFSKNVGIICTLGAKGILCYEPGKEVGYLPAAKLQ
NPVKDTTGAGDCFAGYFVAGLMSGKSLQDALKTCLVACGICVENEGAMES
VPTLNAVKERL
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 chain6xk2 Chain C Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xk2 Crystal structure of Ribokinase from Cryptococcus neoformans var. grubii serotype A in complex with ADP
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N187 T238 G240 G243 A271 C300
Binding residue
(residue number reindexed from 1)		N182 T226 G228 G231 A259 C288
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.15: ribokinase.
Gene Ontology
Molecular Function
GO:0004747 ribokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006014 D-ribose metabolic process
GO:0016310 phosphorylation
GO:0019303 D-ribose catabolic process
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005634 nucleus
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:6xk2, PDBe:6xk2, PDBj:6xk2
PDBsum6xk2
PubMed
UniProtJ9VQ51

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