Structure of PDB 5oes Chain E Binding Site BS01

Receptor Information
>5oes Chain E (length=448) Species: 4113 (Solanum tuberosum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPHDIDPKLVQKLANDALVWCSLRGLLVGDRNSERSGTVPGVDMVHAPVA
LIPMSFPESHWKQACEVAPIFNELVDRVSQDGEFLQQSLSRTRKVDPFTS
RLLEIHSKMLEINKIEEIRLGLHRSDYMLDEQTKLLLQIELNTISSSFPG
LSCLVSELHRSLLQQYREDIASDPNRIPANNAVNQFAEALAKAWNEYGDP
RAVIMFAVQAEERNMYDQHWLSASLRERHQVTTIRKTLAEIDALGELQQD
GTLVVDGQAVAVIYFRAGYAPSDYNSESEWKARLLMEQSRAVKCPSISYH
LAGSKKIQQELAKPNVLERFLENKDDIAKLRKCFAGLWSLDESDIVKDAI
DRPELYVMKPQRENNIYGEDVRDALLKLQYILMQRIFPKISHSILMREGI
SHKEQTISELGIYGTYLRNKTEVVINQQAGYLMRTKVSFAVLDSIYLV
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 chain5oes Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oes Effector gene birth in plant parasitic nematodes: Neofunctionalization of a housekeeping glutathione synthetase gene.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		M141 E153 V370 K372 N381 Y383 M408 R410 I411 E434 K461
Binding residue
(residue number reindexed from 1)		M128 E140 V357 K359 N365 Y367 M383 R385 I386 E409 K436
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.3: glutathione synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004363 glutathione synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0043295 glutathione binding
GO:0046872 metal ion binding
Biological Process
GO:0006750 glutathione biosynthetic process
Cellular Component
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:5oes, PDBe:5oes, PDBj:5oes
PDBsum5oes
PubMed29641602
UniProtM1CSC4

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