Structure of PDB 3gzh Chain A Binding Site BS02

Receptor Information
>3gzh Chain A (length=469) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDIPTTENLYFQGSELSSLTAVSPVDGRYGDKVSALRGIFSEYGLLKFRV
QVEVRWLQKLAAHAAIKEVPAFAADAIGYLDAIVANFSEEDAARIKTIER
TTNHDVKAVEYFLKEKVAEIPELHAVSEFIHFACTSEDINNLSHALMLKT
ARDEVILPYWRQLIDGIKDLAVQYRDIPLLSRTHGQPATPSTIGKEMANV
AYRMERQYRQLNQVEILGKINGAVGNYNAHIAAYPEVDWHQFSEEFVTSL
GIQWNPYTTQIEPHDYIAELFDCVARFNTILIDFDRDVWGYIALNHFKQK
TIAGEIGSSTMPHKVNPIDFENSEGNLGLSNAVLQHLASKLPVSRWQRDL
TDSTVLRNLGVGIGYALIAYQSTLKGVSKLEVNRDHLLDELDHNWEVLAE
PIQTVMRRYGIEKPYEKLKELTRGKRVDAEGMKQFIDGLALPEEEKARLK
AMTPANYIGRAITMVDELK
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain3gzh Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gzh The structure of phosphate-bound Escherichia coli adenylosuccinate lyase identifies His171 as a catalytic acid.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H91 T122 S123
Binding residue
(residue number reindexed from 1)		H104 T135 S136
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H91 T170 H171 S296 K301 E308
Catalytic site (residue number reindexed from 1) H104 T183 H184 S309 K314 E321
Enzyme Commision number 4.3.2.2: adenylosuccinate lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004018 N6-(1,2-dicarboxyethyl)AMP AMP-lyase (fumarate-forming) activity
GO:0016829 lyase activity
GO:0070626 (S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido) succinate lyase (fumarate-forming) activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006188 IMP biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009152 purine ribonucleotide biosynthetic process
GO:0044208 'de novo' AMP 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:3gzh, PDBe:3gzh, PDBj:3gzh
PDBsum3gzh
PubMed19724117
UniProtQ8X737

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