Structure of PDB 6p0y Chain A Binding Site BS01

Receptor Information
>6p0y Chain A (length=502) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKATCLGMDKICSPLNDVTQRKTQIICTIGPSCNNVESLIGLIDKGMSVA
RLNFSHGDHESHFKTLQNIREAAKARPHSTVGIMLDTKGPEIRTGMLEGG
KPIELKAGQTLKITTDYSMLGNSECISCSYSLLPKSVQIGSTVLIADGSL
STQVLEIGDDFIVCKVLNSVTIGERKNMNLPGCVHLPIIGDKDRHDIVDF
ALKYNLDFIALSFVQNGADVQLCRQIISENTQYSNGIPSSIKIISKIENL
EGVINFDSICSESDGIMVARGDLGMEIPPEKIFVAQKCMISKCNVAGKPV
VTATQMLESMIKSNRPTRAEMTDVANAVLDGSDCVMLSGETANGAFPFDA
VNVMSRVCAQAETCIDYPVLYHAIHSSVPKPVAVPEAIACSAVESAHDVN
AKLIITITETGNTARLISKYRPSQTIIACTAKPEVARGLKIARGVKTYVL
NSIHHSEVVISNALALAKEESLIESGDFAIAVHGVKESCPGSCNLMKIVR
CP
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 chain6p0y Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p0y An overview of structure, function, and regulation of pyruvate kinases.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P54 N76 H79 R116 S362 G363 A366 N367
Binding residue
(residue number reindexed from 1)		P31 N53 H56 R93 S338 G339 A342 N343
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R74 R116 K270 T328
Catalytic site (residue number reindexed from 1) R51 R93 K246 T304
Enzyme Commision number 2.7.1.40: pyruvate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004743 pyruvate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030955 potassium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
Cellular Component
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:6p0y, PDBe:6p0y, PDBj:6p0y
PDBsum6p0y
PubMed31342570
UniProtQ5CSM7

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