Structure of PDB 8xw7 Chain A Binding Site BS04

Receptor Information
>8xw7 Chain A (length=501) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNKRVKIVATLGPAVEIRGGKKFGEDGYWGEKLDVEASAKNIAKLIEAGA
NTFRFNFSHGDHQEQGERMATVKLAEKIAGKKVGFLLDTKGPEIRTELFE
GEAKEYSYKTGEKIRVATKQGIKSTREVIALNVAGALDIYDDVEVGRQVL
VDDGKLGLRVVAKDDATREFEVEVENDGIIAKQKGVNIPNTKIPFPALAE
RDNDDIRFGLEQGINFIAISFVRTAKDVNEVRAICEETGNGHVQLFAKIE
NQQGIDNLDEIIEAADGIMIARGDMGIEVPFEMVPVYQKMIIKKVNAAGK
VVITATNMLETMTEKPRATRSEVSDVFNAVIDGTDATMLSGESANGKYPL
ESVTTMATIDKNAQALLNEYGRLDSDSFERNSKTEVMASAVKDATSSMDI
KLVVTLTKTGHTARLISKYRPNADILALTFDELTERGLMLNWGVIPMLTD
APSSTDDMFEIAERKAVEAGLVESGDDIVIVAGVPVGEAVRTNTMRIRTV
R
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 chain8xw7 Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xw7 Structural basis of nucleotide selectivity in pyruvate kinase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P13 R54 N56 H59 E64 R95 K184 G341 N345
Binding residue
(residue number reindexed from 1)		P13 R54 N56 H59 E64 R95 K184 G341 N345
Annotation score5
Gene Ontology
Molecular Function
GO:0004743 pyruvate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006096 glycolytic process
GO:0016310 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:8xw7, PDBe:8xw7, PDBj:8xw7
PDBsum8xw7
PubMed39009072
UniProtQ8DQ84

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