Structure of PDB 2paa Chain A Binding Site BS01

Receptor Information
>2paa Chain A (length=413) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKLTLDKVDLKGKRVIMRVDFNVPMKNNQITNNQRIKAAIPSIKHCLDNG
AKSVVLMSHLGRPDGIPMPDKYSLEPVADELKSLLNKDVIFLKDCVGPEV
EQACANPDNGSIILLENLRFHVEEEGKGKDSSGKKISADPAKVEAFRASL
SKLGDVYVNDAFGTAHRAHSSMVGVNLPQKASGFLMKKELDYFSKALEKP
ERPFLAILGGAKVKDKIQLIKNMLDKVNFMIIGGGMAYTFLKELKNMQIG
ASLFDEEGATIVKEIMEKAEKNGVKIVFPVDFVTGDKFDENAKVGQATIE
SGIPSGWMGLDCGPESIKINAQIVAQAKLIVWNGPIGVFEWDAFAKGTKA
LMDEVVKATSNGCVTIIGGGDTATCCAKWGTEDKVSHVSTGGGASLELLE
GKILPGVEALSNM
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain2paa Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2paa X-ray analysis of phosphoglycerate kinase 2, a sperm-specific isoform from Mus musculus.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G213 A214 K219 G238 L256 G312 L313 G337 G340 V341 E343 D374
Binding residue
(residue number reindexed from 1)		G210 A211 K216 G235 L253 G309 L310 G334 G337 V338 E340 D371
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R38 K215 G373 G396
Catalytic site (residue number reindexed from 1) R35 K212 G370 G393
Enzyme Commision number 2.7.2.3: phosphoglycerate kinase.
Gene Ontology
Molecular Function
GO:0004618 phosphoglycerate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
GO:0030317 flagellated sperm motility
Cellular Component
GO:0005737 cytoplasm
GO:0005929 cilium
GO:0035686 sperm fibrous sheath

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2paa, PDBe:2paa, PDBj:2paa
PDBsum2paa
PubMed18004764
UniProtP09041|PGK2_MOUSE Phosphoglycerate kinase 2 (Gene Name=Pgk2)

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