Structure of PDB 5nx9 Chain D Binding Site BS05

Receptor Information
>5nx9 Chain D (length=477) Species: 63221 (Homo sapiens neanderthalensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPDSYRSPLASRYASPEMCFVFSDRYKFRTWRQLWLWLAEAEQTLGLPI
TDEQIQEMKSNLENIDFKMAAEEEKRLRHDVMAHVHTFGHCCPKAAGIIH
LGATSCYVGDNTDLIILRNALDLLLPKLARVISRLADFAKERASLPTLGF
THFQPAQLTTVGKRCCLWIQDLCMDLQNLKRVRDDLRFRGVKGTTGTQAS
FLQLFEGDDHKVEQLDKMVTEKAGFKRAFIITGQTYTRKVDIEVLSVLAS
LGASVHKICTDIRLLANLKEMEEPFEKQQIGSSAMPYKRNPMRSERCCSL
ARHLMTLVMDPLQTASVQWFERTLDDSANRRICLAEAFLTADTILNTLQN
ISEGLVVYPKVIERRIRQELPFMATENIIMAMVKAGGSRQDCHEKIRVLS
QQAASVVKQEGGDNDLIERIQADAYFSPIHSQLDHLLDPSSFTGRASQQV
QRFLEEEVYPLLKPYESVMKVKAELCL
Ligand information
Ligand IDFUM
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKeyVZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(=CC(=O)O)C(=O)O
OpenEye OEToolkits 1.7.6C(=C/C(=O)O)\C(=O)O
CACTVS 3.370OC(=O)\C=C\C(O)=O
ACDLabs 12.01O=C(O)\C=C\C(=O)O
CACTVS 3.370OC(=O)C=CC(O)=O
FormulaC4 H4 O4
NameFUMARIC ACID
ChEMBLCHEMBL503160
DrugBankDB01677
ZINCZINC000003860193
PDB chain5nx9 Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nx9 Molecular comparison of Neanderthal and Modern Human adenylosuccinate lyase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H86 S112 Q241
Binding residue
(residue number reindexed from 1)		H79 S105 Q234
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H86 T158 H159 S290 K295 E302
Catalytic site (residue number reindexed from 1) H79 T151 H152 S283 K288 E295
Enzyme Commision number 4.3.2.2: adenylosuccinate lyase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:0006189 'de novo' IMP biosynthetic process
GO:0009152 purine ribonucleotide biosynthetic process
GO:0009168 purine ribonucleoside monophosphate 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:5nx9, PDBe:5nx9, PDBj:5nx9
PDBsum5nx9
PubMed30573755
UniProtA0A384E0N4

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