Structure of PDB 8cqx Chain B Binding Site BS01

Receptor Information
>8cqx Chain B (length=300) Species: 275 (Thermus sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MILVVGSLNMDLVLRVKRLPRPGETVLGEDYQTHPGGKGANQAVAIARLG
GKVRMLGRVGEDPFGQALKSGLAQEGVDVAWVLETPGPSGTGFILVDPEG
QNQIAVAPGANARLVPEDLPATAFQGVGVVLLQLEIPLETVVRAAALGRK
AGARILLNAAPAHALPSEILQSVDLLLVNEVEAAQLTEASPPRTPEEALA
LARQLRGRAPQAQVVLTLGAQGAVWSGTEESHFPAFPVRAVDTTAAGDAF
AGALALGLAEGQNMRAALRFANAAGALATTRPGAQPSLPFRDEVEALLFG
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 chain8cqx Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cqx Ribokinase from T.sp mutant A92G
Resolution2.27 Å
Binding residue
(original residue number in PDB)		N179 T217 G219 A220 G222 V238 A246 G247 N272 G275 A276 T279
Binding residue
(residue number reindexed from 1)		N179 T217 G219 A220 G222 V238 A246 G247 N272 G275 A276 T279
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:0005737 cytoplasm
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:8cqx, PDBe:8cqx, PDBj:8cqx
PDBsum8cqx
PubMed
UniProtA0A0B0SD75

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